PHONON Software

Library

Publications

List of publications where Phonon Software was used and/or cited.

Last update: September 20, 2017

2017

P. Piekarz, J. Lazewski, P. T. Jochym, M. Sternik, and K. Parlinski
Vibrational properties and stability of FePt nanoalloys
Phys. Rev. B 95 (2017) 134303
(DOI:10.1103/PhysRevB.95.134303)

2016

A. Seiler, P. Piekarz, S. Ibrahimkutty, D. G. Merkel, O. Waller, R. Pradip, A. I. Chumakov, R. Ruffer, T. Baumbach, K. Parlinski, M. Fiederle, and S. Stankov,
Anomalous Lattice Dynamics of EuSi₂ Nanoislands: Role of Interfaces Unveiled
Phys. Rev. Lett. 117 (2016) 276101
(DOI: 10.1103/PhysRevLett.117.276101)
O. Waller, P. Piekarz, A. Bosak, P. T. Jochym, S. Ibrahimkutty, A. Seiler, M. Krisch, T. Baumbach, K. Parlinski, and S. Stankov,
Lattice dynamics of neodymium: Influence of 4f electron correlations,
Phys. Rev. B 94 (2016) 014303
(DOI: 10.1103/PhysRevB.94.014303)
R. Pradip, P. Piekarz, A. Bosak, D. G. Merkel, O. Waller, A. Seiler, A. I. Chumakov, R. Rüffer, A. M. Oleś, K. Parlinski, M. Krisch, T. Baumbach, S. Stankov,
Lattice Dynamics of EuO: Evidence for Giant Spin-Phonon Coupling,
Phys. Rev. Lett 116 (2016) 185501
(DOI:10.1103/PhysRevLett.116.185501)

2015

J. Buhot, M. A. Measson, Y. Gallais, M. Cazayous, A. Sacuto, F. Bourdarot, S. Raymond, G. Lapertot, D. Aoki, L. P. Regnault, A. Ivanov, P. Piekarz, K. Parlinski, D. Legut, C. C. Homes, P. Lejay, and R. P. S. M. Lobo,
Lattice dynamics of the heavy-fermion compound URu2Si2,
Phys. Rev. B91 (2015) 035129
(DOI: http://dx.doi.org/10.1103/PhysRevB.91.035129)
Urszula D. Wdowik, Przemysław Piekarz, Pawel T. Jochym, Krzysztof Parlinski, and Andrzej M. Oles,
Influence of isolated and clustered defects on electronic and dielectric properties of wustite,
Phys. Rev. B91 (2015) 195111
(http://dx.doi.org/10.1103/PhysRevB.91.195111) arXiv:1501.04912
M. Sternik, S. Couet, J. Lazewski, P. T. Jochym, K. Parlinski, A. Vantomme, K. Temst, and P. Piekarz,
Dynamical properties of ordered Fe-Pt alloys,
J. Alloys Comp. 651 (2015) 528
(DOI: http://dx.doi.org/10.1016/j.jallcom.2015.08.097) arXiv:1501.05550
N. Spiridis, M. Zajac, P. Piekarz, A.I. Chumakov, K. Freindl, J. Goniakowski, A. Kozioł-Rachwał, K. Parlinski, M. Slezak, T. Slezak, U.D. Wdowik, D. Wilgocka-Slezak, J. Korecki,
Phonons in ultrathin oxide films: 2D to 3D transition in FeO on Pt(111),
Phys. Rev. Lett. 115 (2015) 186102
(DOI:10.1103/PhysRevLett.115.186102) arXiv:1507.04874
E.Deligoza, and H.Ozisikb
Mechanical and dynamical stability of TiAsTe compound from ab initio calculations
Philosophical Magazine, 95, 2294-2305 (2015)
I.Wlodarska, M.Derzsi, and W.Grochala
Towards a metallic quasi-d9 system without copper: AgO at high pressure
physica status solidi, Rapid Research Letters, 9, 401-404 (2015).
Da Li, Fubo Tian, Binhua Chu, Defang Duan, Shuli Wei, Yunzhou Lv, Huadi Zhang, Lu Wang, Nan Lu, Bingbing Liua, and Tian Cui
Cubic C96: a novel carbon allotrope with a porous nanocube network
J. Mater. Chem. A, 3, 10448-10452 (2015).
S.Rols, D.Pontiroli, C.Cavallari, M.Gaboardi, M.Aramini, D Richard, M.R.Johnson, J.-M.Zanotti, E.Suard, M.Maccarini, and M.Ricco
Structure and dynamics of the fullerene polymer Li4 C60 studied with neutron scattering
arXiv:1502.05285
J.Kim, O-P.Kwon, M.Jazbinsek, Y.Choon Park, and Y.Sup Lee
First-Principles Calculation of Terahertz Absorption with Dispersion Correction of 2,2′-Bithiophene as Model Compound
J. Phys. Chem. C, 119, 12598–12607 (2015).
Y.Duan, J.Lekse, X.Wang, B.Li, B.Alcantar-Vazquez, H.Pfeiffer, and J.W Halley
Electronic Structure, Phonon Dynamical Properties, and CO2 Capture Capability of Na2-xMxZrO3 (M=Li,K): Density-Functional Calculations and Experimental Validations
J. Mater. Chem. A, 3, 10448-10452 (2015).
E.Nurlaelaa, M.Harba, S. del Gobbob, M.Vashishtaa, K.Takanabea
Combined experimental and theoretical assessments of the lattice dynamics and optoelectronics of TaON and Ta3N5
Journal of Solid State Chemistry, 229, 219-227 (2015).
A.Piovano, M.Ceretti, M.R.Johnson, G.Agostini, W.Paulus, and C.Lamberti
Anisotropy in the Raman scattering of a CaFeO2.5 single crystal and its link with oxygen ordering in Brownmillerite frameworks
Journal of Physics: Condensed Matter, 27, No 22 (2015).
M.Gaboardia, C.Cavallaria, G.Magnania, D.Pontirolia, S.Rolsb, and M.Riccoa
Hydrogen storage mechanism and lithium dynamics in Li12C60 investigated by μSR
Carbon, 90, 130-137 (2015).
X.Zhanga, and M.Zhao
Prediction of quantum anomalous Hall effect on graphene nanomesh
RSC Advances, 5, 9875-9880 (2015).
X.Zhang, A.Wang, and M.Zhao
Spin-gapless semiconducting graphitic carbon nitrides: A theoretical design from first principles
Carbon, 84, 1-8 (2015).

2014

A. Bosak, D.Chernyshov, M.Hoesch, P.Piekarz, M. Le Tacon, M.Krisch, A.Kozlowski, A. M. Oles, and K.Parlinski
Short-Range Correlations in Magnetite above the Verwey Temperature
Phys. Rev., X 4, 011040 (2014)
S.K.Mishra, M.K.Gupta, R.Mittal, M.Zbiri, S.Rols, H.Schober, and S.L.Chaplot
Phonon dynamics and inelastic neutron scattering of sodium niobate
Phys. Rev., B 89, 184303 (2014).
Hang Chi, Hyoungchul Kim, John C. Thomas, Guangsha Shi, Kai Sun, Milinda Abeykoon, Emil S. Bozin, Xiaoya Shi, Qiang Li, Xun Shi, Emmanouil Kioupakis, Anton Van der Ven, Massoud Kaviany, and Ctirad Uher
Low-temperature structural and transport anomalies in Cu2Se
Phys. Rev., B 89, 195209 (2014).
M.Derzsi, P.Piekarz, and W.Grochala
Structures of Late Transition Metal Monoxides from Jahn-Teller Instabilities in the Rock Salt Lattice
Phys Rev. Lett. 113, 025505 (2014).
U.Koroglua, S.Cabuka, and E.Deligozb
First-principles study of structural, elastic, electronic and vibrational properties of BiCoO3
Solid State Sciences 34 1-7 (2014).
J.Strofa, J.Pavlub, U.D.Wdowik, J.Bursikc, M.Sobb, J.Vrestalb
Laves phases in the V-Zr system below room temperature: Stability analysis using ab initio results and phase diagram
Calphad, 44, 62-69 (2014)
A.Audzijonis, and R.Sereika
The thermodynamic functions of ferroelectric and paraelectric SbSI
Phase Transitions: A Multinational Journal 87, I509-514 (2014).
O.Kavci, S.Cabuk
Firts-principles study of structural stability, elastic and dynamical properties of MnS
Computational Materials Science, 95, 99-105 (2014).
A.Audzijonis and R.Sereika
On the Heat Capacities of SbSI and SbSBr
Ferroelectrics Letters Section, 41, 1-3 (2014).
D.Kurzydlowski, H.B.Wang, I A.Troyan, and M.I.Eremets
Lone-pair interactions and photodissociation of compressed nitrogen trifluoride
J. Chem. Phys. 141, 064706 (2014).
M.Longhina, R.Viennoisa, D.Ravota, J-J. Robinb, and P.Papet
Nanostructuration of CoSi by mechanical milling and mechanical alloying
Solid State Sciences, 38, 129-137 (2014).
Da Li, Fubo Tian, Defang Duan, Zhonglong Zhao, Yunxian Liu, Binhua Chu, Xiaojing Sha, Lu Wang, Bingbing Liua and Tian Cui
Modulated T carbon-like carbon allotropes: an ab initio study
RSC Advances, 4, 17364-17369 (2014).
Da Li, Fubo Tian, Defang Duan, Kuo Bao, Binhua Chu, Xiaojing Sha, Bingbing Liua, and Tian Cui
Mechanical and metallic properties of tantalum nitrides from first-principles calculations
RSC Advances, 4, 10133-10139 (2014).
A.Audzijonis et al, L.Zigas, and R.Zaltauskas
Origin of ferroelectric phase transition in SbSClxI1-x mixed crystals
Int. J. Mod. Phys., B 28, 1450209 (2014).
E.Deligoz, H. Ozisik, and K.Colakoglu
Theoretical predictions of the structural, mechanical and lattice dynamical properties of XW2 (X = Zr, Hf) Laves phases
Philosophical Magazine, Part A: Materials Science, 95, 1379-1392 (2014)
A.Houari, S.F.Matar, and V.Eyert
Electronic structure and crystal phase stability of palladium hydrides
J. Appl. Phys., 116, 173706 (2014).
Binhua Chu, Da Li, Kuo Bao, Fubo Tian, Defang Duan, Xiaojing Sha, Pugeng Hou, Yunxian Liu, Huadi Zhang, Bingbing Liu, and Tian Cui
The crystal structure of IrB2: a first-principle calculation
RSC Advances, 4, 63442-63446 (2014).
U.D.Wdowik, K.Parlinsi, S.Rols, and T.Chattereji
Soft-Phonon mediated structural phase transition in GeTe
Phys.Rev., B89 224 306 (2014).
Liangbo Liang and Vincent Meunier
First-principles Raman spectra of MoS2, WS2 and their heterostructures
Nanoscale, 6 5394-5401 (2014).
S.Ray, S.F.Leon-Luis, F.J.Manjon, M.A.Mollar, O.Gomis, U.R.Rodriguez-Mendoza, S.Agouram, A.Munoz and V.Lavin
Broadband, site selective and time resolved photoluminescence spectroscopic studies of finely size-modulated Y2O3:Eu3+ phosphors synthesized by a complex based precursor solution method
Current Applied Physics, 14 72-81 (2014).
M.M.Koza, A.Leithe-Jasper, H.Rosner, W.Schnelle, H.Mutka, M.R.Johnson and Y.Grin
Vibrational dynamics of the filled skutterudite Yb1-xFe4Sb12: Debye-Waller factor, generalized density of states, and elastic structure factor
Phys.Rev., B89 014302 (2014).
H.Y.Duan, K.LZhang, X.H.S.Li, D.L.King, B.Y.Li, L.F.Zhao and Y.H.Xiao
Ab initio Thermodynamic Study of the CO2 Capture Properties of M2CO3 (M = Na, K)- and CaCO3-Promoted MgO Sorbents Towards Forming Double Salts
Aerosol and Air Quality Research, 14 470-479 (2014).
G.J.Kearley, V.Gray, D.P.Riley, O.Kirstein, R.Kutteh and E.H.Kisi
Inelastic Neutron Scattering and Density Functional Theory- Molecular Dynamics Study of Si Dynamics in Ti3SiC2
J.Amer.Ceram.Soc., 97 (2014).

2013

E.Deligoz, K.Colakoglu, H.Ozisik, YO Cifti
The first principles investigation of lattice dynamical and thermodynamical properties of Al2Ca and Al2Mg compounds in the cubic Laves structure
Comp.Mater.Science, 68 (2013).
Marton P, Hlinka J
Phonon frequencies of tetragonally strained PbTiO3 from first principles
Phase Transitions, 86 200-205 (2013).
J.F.Wang, A.H.Gao, W.Z.Chen, X.D.Zhang, B.Zhou and Z.Y.Jiang
The structural, elastic, phonon, thermal and electronic properties of MnX (X=Ni, Pd and Pt) alloys: First-principles calculations
J.Mag.and Mag. Mater., 333, 93-99 (2013).
R.Vilaplana, O.Gomis, E.Perez-Gonzalez, H.M.Ortiz, F.J.Manjon, P.Rodriguez-Hernandez, A.Munoz, P.Alonso-Gutierrez, M.L.Sanjuan, V.V.Ursaki and I.M. Tiginyanu
Thermally activated cation ordering in ZnGa2Se4 single crystals studied by Raman scattering, optical absorption, and ab initio calculations
J.Phys.:Cond.Matter, 25, 165802 (2013).
S.Q.Shi, Y.Qi, H.Li and L.G.Hector
Defect Thermodynamics and Diffusion Mechanisms in Li2CO3 and Implications for the Solid Electrolyte Interphase in Li-Ion Batteries
J.Phys.Chem. C, 117 8579-8593 (2013).
R.Vilaplana, O.Gomis, E.Perez-Gonzalez, H.M.Ortiz, F.J.Manjon, P.Rodriguez-Hernandez, A.Munoz, P.Alonso-Gutierrez, M.L.Sanjuan, V.V.Ursaki and I.M. Tiginyanu
High-pressure Raman scattering study of defect chalcopyrite and defect stannite ZnGa2Se4
J.Appl.Phys., 113 233501 (2013).
U.Koroglu, S.Cabuk S and E.Deligoz
Structural, electronic, elastic and vibrational properties of BiAlO3: A first principles study
J.Alloys and Compounds, 574, 520-525 (2013).
R.Vilaplana, O.Gomis, F.J.Manjon, H.M.Ortiz, E.Perez-Gonzalez, J.Lopez-Solano, P.Rodriguez-Hernandez, A.Munoz, A.Errandonea, V.V.Ursaki and I.M. Tiginyanu
Lattice Dynamics Study of HgGa2Se4 at High Pressures
J.Phys.Chem. C, 117 15773-15781 (2013).
K.M.Nicholson, S.G.Kang and Sholl
First principles methods for elpasolite halide crystal structure prediction at finite temperatures
J.Alloys and Compounds, 577, 463-468 (2013).
A.Errandonea, F.J.Manjon, A.Munoz, P.Rodriguez-Hernandez, V.Panchal, S.N.Achary and A.K. Tyagi
High-pressure polymorphs of TbVO4: A Raman and ab initio study
J.Alloys and Compounds, 577 327-335 (2013).
M.Derzsi, A.Hermann, R.Hoffmann and W.Grochala
The Close Relationships between the Crystal Structures of MO and MSO4 (M = Group 10, 11, or 12 Metal), and the Predicted Structures of AuO and PtSO4
Euro.J.Inorg.Chem., 2013, 5094-5102 (2013).
S.N.Achary, D.Errandonea, A.Munoz, P.Rodriguez-Hernandez, F.J.Manjon, P.S.R.Krishna, S.J.Patwe, V.Grover V and A.K.Tyagia
Experimental and theoretical investigations on the polymorphism and metastability of BiPO4
Dalton Transac. 42 14999-15015 (2013).
P.Norouzzadeh, C.W.Myles and D.Vashaee
Electronic, elastic, vibrational, and thermodynamic properties of type-VIII clathrates Ba8Ga16Sn30 and Ba8Al16Sn30 by first principles
J.Appl.Phys., 114 163509 (2013).
G.Eickerling, C.Hauf, E.W.Scheidt, L.Reichardt, C.Schneider, A.Munoz, S.Lopez-Moreno, A.H.Romero, F.Porcher, G.Andre, R.Pottgen and W.Scherer
On the Control Parameters of the Quasi-One Dimensional Superconductivity in Sc3CoC4
Zeitsch.f.Anorg.und Allgem.Chemii 639 1985-1995 (20130.
H.Wang and K Konashi
Investigation on electronic, mechanical and thermal properties of Hf-Hd system
J.Nucl.Mater., 443 99-106 (2013).
J.A.Barreda-Argueso, S.Lopez-Moreno, M.N.Sanz-Ortiz, F.Aguad, R.Valiente, J.Gonzalez, F.Rodriguez, A.H.Romero, A.Munoz, L.Nataf and F.Baudelet
Pressure-induced phase-transition sequence in CoF2: An experimental and first-principles study on the crystal, vibrational, and electronic properties
Phys.Rev. B, 88, 214108 (2013).
Q.F.Zeng, J.H.Peng, A.R.Oganov, Q.Zhu, C.W.Xie, X.D.Zhang, D.Dong, L.T.Zhang and L.F.Cheng
Prediction of stable hafnium carbides: Stoichiometries, mechanical properties, and electronic structure
Phys.Rev. B, 88, 214107 (2013).
O.Bauder, P.Piekarz, A.Barla, I.Sergueev, R.Ruffer, J.Lazewski, T.Baumbach, K.Parlinski and S.Stankov
Phys.Rev. B, 88 224303 (2013).
V.Kahlenberg, L.Perfler, J.Konzett, ans P.Blaha
Structural, spectroscopic, and computational studies on Tl 4Si5O12: A microporous thallium silicate
Inorganic Chemistry, 52, 8941-8949 (2013).
Y.Duan
Structural and electronic properties of Li8ZrO6 and its CO2 capture capabilities: An ab initio thermodynamic approach
Physical Chemistry Chemical Physics, 15, 9752-9760 (2013).
Lei Wei, Guodong Zhang, Weiliu Fan, Yanlu Li, Lei Yang and Xian Zhao
Anisotropic thermal anharmonicity of CdSiP2 and ZnGeP2: Ab initio calculations
A.Appl.Phys. 114, 233501 (2013).
P.Singh,A.Bala, T.Nautiyal and S.Auluck
An insight into evolution of electronic, magnetic, optical, and vibrational properties of ultrathin Pd nanowires
Journal of Nanoparticle Research, 15, 1784 (2013).
R.Mittal, M.K.Gupta, S.L.Chaplot, M.Zbiri, S.Rols, H.Schober, Y.Su, T.Brueckel and T.Wolf
Spin-phonon coupling in K0.8Fe1.6Se2 and KFe2Se2: Inelastic neutron scattering and ab initio phonon calculations
Physical Review B - Condensed Matter and Materials Physics, 87, 184502 (2013).
D.Legut and U.D.Wdowik
. Vibrational properties and the stability of the KCuF3 phases
Journal of Physics Condensed Matter, 25, 115404 (2013).
U.D. Wdowik, P. Piekarz, K. Parlinski, A.M. Oles, J. Korecki
Strong effects of cation vacancies on the electronic and dynamical properties of FeO
Phys. Rev. B, 87, 121106(2013).
R.Mittal, M.Zbiri, H.Schober, S.N.Achary, A.K.Tyagi, S.L.Chaplot
Colossal thermal expansion behavior of Ag3M(CN)6 (M=Co,Fe)
AIP Conference Proceedings, 1512, 812-813 (2013).
S.G.Kang and D.S.Sholl
First principles assessment of perovskite dopants for proton conductors with chemical stability and high conductivity
RSC Advances, 3 3333-3341 (2013).
O.Benes, R.J.M.Konings, D.Sedmidubsky, M.Beilmann, O.S.Valu, E.Capelli, M.Salanne and S.Nichenko
A comprehensive study of the heat capacity of CsF from T = 5 K to T = 1400 K
Journal of Chemical Thermodynamics, 57, 92-100 (2013).
S.K.Hoffmann and S.Lijewski
Raman electron spin-lattice relaxation with the Debye-type and with real phonon spectra in crystals
Journal of Magnetic Resonance, 227, 51-56 (2013).
K.C.Kim
Crystal structures and thermodynamic investigations of NaSc(BH 4)4 from first-principles calculations
International Journal of Quantum Chemistry, 113, 119-124 (2013).
K. Tokar, P.T. Jochym, P. Piekarz, J. Lazewski, M. Sternik, K. Parlinski
Thermodynamic properties and phase stability of wadsleyite II
Phys. Chem. Minerals, 40, 251-257 (2013).
M. Hoesch, P. Piekarz, A. Bosak, M.L. Tacon, M. Krisch, A. Kozlowski, An.M. Oles, K. Parlinski, Anharmonicity due to electron-phonon coupling in magnetite, Phys. Rev. Lett., 110, 207204 (2013).

2012

H.Euchner, S.Pailhes, L.T.K.Nguyen, W.Assmus, F.Ritter, A.Haghighirad, Y.Grin, S.Paschen, and M. de Boissieu
Phononic filter effect of rattling phonons in the thermoelectric clathrate Ba8Ge40+xNi6-x
Phys.Rev., B86, 224303 (2012).
V.M.Shyvaniuk, Y.Mine and S.M.Teus
Phase transformation and grain refinement in hydrogenated metastable austenitic steel
Scripta Materialia, 67, 979-982 (2012).
A. Siegel, P. Piekarz, K. ParliÅski
Structural phase transition in LiFeSi2O6 from ab initio calculations
J. Phys.-Condens. Mat., 24 195401 (2012).
T. KoÅodziej, A. KozÅowski, P. Piekarz, W. TabiÅ, Z. KÄkol, M. ZajÄc, Z. Tarnawski, J.M. Honig, An. OleÅ, K. ParliÅski
Nuclear inelastic scattering studies of lattice dynamics in magnetite with a first- and second-order Verwey transition
Phys. Rev. B, 85 104301 (2012).
Y.Duan
Theoretical calculating the thermodynamic properties of solid sorbents for CO2 capture applications
AIChE Annual Meeting, Conference Proceedings, (2012).
Y.Duan, D.Luebke, H.Pennline, K.Zhang, X.S.Li, L.Li, D.King, L.Zhao and Y.Xiao
Thermodynamic properties of CO2 capture reaction by solid sorbents: Theoretical predictions and experimental validations
29th Annual International Pittsburgh Coal Conference, PCC 2012, 2, pp. 1238-1258 (2012).
U.D.Wdowik, M.M.Koza, and T.Chatterji
Phonons in lanthanum manganite: Inelastic neutron scattering and density functional theory studies
Physical Review B - Condensed Matter and Materials Physics, 86, 174305 (2012).
E.Deligoz, K.Colakoglu and Y.O.Ciftci
. Lattice dynamical and thermodynamical properties of ReB2, RuB2, and OsB2 compounds in the ReB2 structure
Chinese Physics B, 21, 106301 (2012).
M.Janovska, P.Sedlak, H.Seiner, M.Landa, P.Marton, P.Ondrejkovic and J.Hlinka
Anisotropic elasticity of DyScO3 substrates
Journal of Physics Condensed Matter, 24 385404 (2012).
K.C.Kim
Validation of the reaction thermodynamics associated with NaSc(BH4)4 from first-principles calculations: Detecting metastable paths and identifying the minimum free energy path
Journal of Chemical Physics, 137, 084111 (2012).
Y.Duan, B.Zhang, D.C.Sorescu, J.Karl Johnson, E.H.Majzouband D.R.Luebke
Density functional theory studies on the electronic, structural, phonon dynamical and thermo-stability properties of bicarbonates MHCO 3, M=Li, Na, K
Journal of Physics Condensed Matter, 24, 325501 (2012).
J.G.O.Ojwang, R.Stewart Mcwilliams, X.Ke and A.F.Goncharov
Melting and dissociation of ammonia at high pressure and high temperature
Journal of Chemical Physics, 137 064507 (2012).
E.Deligoz, K.Colakoglu, H.B.Ozisik and Y.O.Ciftci
Lattice dynamical properties of TcB2 compound
Solid State Sciences, 14, 794-800 (2012).
M.K.Gupta, R.Mittal, S.Rols and S.L.Chaplot
Inelastic neutron scattering an ab-initio calculation of negative thermal expansion in Ag2O
Physica B: Condensed Matter, 407, 2146-2149 (2012).
C.J.H.Schutte and J.A.Pretorius
A computational study of the molecular and crystal structure and selected physical properties of octahydridosilasequioxane, (Si 2O 3H 2) 4. II. Vibrational analysis
Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, 468 (2139), pp. 851-870 (2012).
Y.O.Ciftci, M.Ozayman, G.Surucu, K.Colakoglu and E.Deligoz
Structural, electronic, elastic, thermodynamic and vibration properties of TbN compound from first principles calculations
Solid State Sciences, 14, 401-408 (2012).
H.B.Ozisik, K.Colakoglu and E.Deligoz
First-principles study of structural and mechanical properties of AgB2 and AuB2 compounds under pressure
Computational Materials Science,51, 83-90 (2012).
E.Deligoz, K.Colakoglu, H.B.Ozisik and Y.O.Ciftci
Lattice vibrational properties of Al2X (X = Sc, Y) from density functional theory calculations
Solid State Communications, 152, 76-80 (2012).

2011

Y.H.Duan and K.Parlinski
Density functional theory study of the structural, electronic, lattice dynamical, and thermodynamic properties of Li4SiO4 and its capability for CO2 capture
Phys.Rev. B 84, 104113 (2011).
C.Candolfi, B.Lenoir, A.Dauscher, M.M.Koza, M.de Boissieu, M.Sternik, and K.Parlinski
Generalized phonon density of states of Mo3Sb7 and Mo3Sn5.4Te1.6 from inelastic neutron scattering and lattice dynamics calculations
Phys.Rev. B84, 224306 (211).
K. Parlinski
Phonons calculated from first-principles
Collection SFN 12, 161Â166 (2011).
K.C.Kim, A.D.Kulkarni, J.K.Johnson and D.S.Sholl
Large-scale screening of metal hydrides for hydrogen storage from first-principles calculations based on equilibrium reaction thermodynamics
Physical Chemistry Chemical Physics,13, 7218-7229 (2011).
K.C.Kim, A.D.Kulkarni, J.K.Johnson and D.S.Sholl
Examining the robustness of first-principles calculations for metal hydride reaction thermodynamics by detection of metastable reaction pathways
Physical Chemistry Chemical Physics, 13, 21520-21529 (2011).
I.I.Al-Qasir, V.H.Gillette and A.I.Hawari
Thermal neutron scattering cross sections of sapphire at cryogenic temperatures
Transactions of the American Nuclear Society, 104, 229-230 (2011).
I.I.Al-Qasir and A.I.Hawari
Thermodynamic properties of UO2
Transactions of the American Nuclear Society, 104, 264-265 (2011).
J.C.Holmes, I.I.Al-Qasir, A.I.Hawari and L.C.Leal
Development of an ENDF thermal library for SiO2 and testing of criticality effects
Transactions of the American Nuclear Society, 104, 438-439 (2011).
Y.Duan, D.C.Sorescu and D.Luebke
Efficient theoretical screening of solid sorbents for CO2 capture applications
28th Annual International Pittsburgh Coal Conference 2011, PCC 2011, 1, 661-677 (2011).
B.Kocak, Y.O.Ciftci, K.Colakoglu and K.E.Deligoz
Ab initio study of structural, elastic and vibrational properties of praseodymium chalcogenides
. Computational Materials Science, 50, 1958-1964 (2011).
E.Deligoz, H.Ozisik, K.Colakoglu, G.Surucu and Y.O.Ciftci
Mechanical and phonon properties of the superhard LuB2, LuB4, and LuB12 compounds
Journal of Alloys and Compounds, 509, 1711-1715 (2011).
Y.Duan, B.Zhang, D.C.Sorescu and J.K.Johnson
. CO2 capture properties of MCOH (M=Li, Na, K) systems: A combined density functional theory and lattice phonon dynamics study
Journal of Solid State Chemistry, 184, 304-311 (2011).
H.B.Ozisik, K.Colakoglu, G.Surucu and H.Ozisik
Structural and lattice dynamical properties of Zintl NaIn and NaTl compounds
(2011) Computational Materials Science, 50 (3), pp. 1070-1076 (2011).
H.Ozisik, E.Deligoz, K.Colakoglu and Y.O.Ciftci
Structural, elastic, and lattice dynamical properties of YB2 compound
Computational Materials Science, 50, 1057-1063 (2011).
P.Sereni, M.Musso, P.Knoll, P.Blaha, K.Schwarz and G.Schmidt
Polarization-dependent Raman characterization of Stibnite (Sb2S3)
AIP Conference Proceedings, 1267, 1131-1132 (2010).
H.Ozisik, K.Colakoglu, H.B.Ozisik and E.Deligoz
Structural, elastic, and lattice dynamical properties of Germanium diiodide (GeI2)
Computational Materials Science, 50 (2), pp. 349-355 (2010).
M.M.Koza, L.Capogna, A.Leithe-Jasper, H.Rosner, W.Schnelle, H.Mutka, M.R.Johnson, C.Ritter and Y.Grin
Vibrational dynamics of filled skutterudites M1-xFe 4Sb12 ( M=Ca, Sr, Ba, and Yb)
Physical Review B - Condensed Matter and Materials Physics, 81, 174302 (2010).
A.I.Chumakov, et al.,
Equivalence of the Boson Peak in Glasses to the Transverse Acoustic van Hove Singularity in Crystals
Phys. Rev. Lett. 106, 225501 (2011).
E.Deligoz, K.Colakoglu, H.B.Ozisik, et al.
Vibrational properties of Re2N and Re3N compounds
Solid State Commun., 151, 1122 (2011).
M.Derzsi, P.Piekarz, K.Tokar, P.T.Jochyam, J.Lazewski, M.Sternik, and K.Parlinski.
Comparative ab initio study of lattice dynamics and thermodynamics of Fe2SiO4- and Mg2SiO4-spinels
J.Phys-Condens. Mat., 23, 105401 (2011).
J.Lazewski, P.Piekarz, and K.Parlinski
Mechanism of the phase transitions in MnAs
Phys.Rev. B83, 054108 (2011).
Michael Krisch, D. L. Farber, R. Xu, Daniele Antonangeli, C. M. Aracneb, Alexandre Beraud, Tai-Chang Chiang, J. Zarestky, Duck Young Kim, Eyvaz I. Isaev, Rajeev Ahuja, and Borje Johansson
Phonons of the anomalous element cerium
Proc. Natl. Acad. Sci. 108 9342 (2011).

2010

M.Zbiri, R.Mittal, S.Rols, Y.Su, Y.Xiao, H.Schober, S.L.Chaplot, M.R.Johnson, T.Chatterji, Y.Inoue, S.Matsuishi, H.Hosono, and T.Brueckel
Magnetic lattice dynamics of the oxygen-free FeAs pnictides: how sensitive are phonons to magnetic ordering?
J.Phys.: Condensed Matter 22, 315701 (2010).
D.Music, J.Burghaus, T.Takahashi, R.Dronskowski, and J.M.Schneider
Thermal expansion and elasticity of PdFe_3N within the quasiharmonic approximation, Eur.Phys. J. B 77, 401-406 (2010).
H.Ozisik, E.Deligoz, K.Cilaglu, G.Surucu
Mechanical nad lattice dynamical properties of the Re_2C compound
physica status solidi, Rapid Research Letters, October (2010).
J. Lazewski, P. Piekarz, J. Tobola, B. Wiendlocha, P. T. Jochym, M. Sternik, and K. Parlinski
Phonon Mechanism of the Magnetostructural Phase Transition in MnAs
Phys. Rev. Lett. 104 147205, (2010).
S. M. Dubiel, J. Cieslak, W. Sturhahn, M. Sternik, P. Piekarz, S. Stankov, and K. Parlinski
Vibrational Properties of alpha - and sigma-Phase Fe-Cr Alloy
Phys. Rev. Lett. 104 155503, (2010).
S. Stankov, M. Sladecek, T. Slezak, J. Lazewski, R. Roehlsberger, B. Sepiol, G. Vogl, A. I. Chumakov, R. Rueffer, N. Spiridis, M. Zajac, M. Slezak, K. Parlinski and J. Korecki
Phonons in Iron Monolayers
J. Phys.: Conf. Ser. 217 012144, (2010).
S. Couet, M. Sternik, B. Laenens, A. Siegel, K. Parlinski, N. Planckaert, F. Groestlinger, A. I. Chumakov, R. Rueffer, B. Sepiol, K. Temst, and A. Vantomme
Anisotropic Lattice Dynamics of FePt L1₀ Thin Films
Phys. Rev. B82 094109, (2010).
U.D. Wdowik
Structural stability and thermal properties of BeO from the quasiharmonic approximation
J. Phys.: Condens. Matter 22, 045404 (2010).
D.Legut and U.D. Wdowik
Ab initio study of the lattice dynamics of CsNiF₃
J. Phys.: Condens. Matter 22, 435402 (2010).
U.D. Wdowik, K. Parlinski, T. Chatterji, S. Rols, and H. Schober
Lattice dynamics of rhenium trioxide from the quasiharmonic approximation
Phys. Rev. B 82, 104301 (2010).
M.Zbiri, H.Mutka, M.R.Johnson, an H.Schober
Phonon control of magnetic relaxation in the pyrochlore slab coumpounds SrCr_9xGa_{12-9x}O_19 and Ba_2Sn_2ZnCr_{7x}Ga_{10-7x}O_22
Phys.Rev. B 81, 104414 (2010).
J.G.Wang, L.Ma, and A.K.Ray
On the magnetic and thermodynamic properties of Americium-II: A hybrid density functional theoretic study
Phys.Lett. A 374, 4702 (2010).
G.Bao, D.F.Duan, D.W.Zhou, et al.
A New High-Pressure Polar Phase of Crystalline Bromoform: A First-Principles Study
J.Phys.Chem. B 114, 13933 (2010).
K.M.Rabe
First-Principles Calculations of Complex Metal-Oxide Materials
Annual Review of Condensed Matter Physics, vol. 1, 211 (2010).
P.Choudhury, V.R.Bhethanabotla, and E. Stefanakos
First principles study to identify the reversible reaction step of a multinary hydrogen storage "Li-Mg-B-N-H" system Int.J.Hydrogen Energy 35, 9002 (2010).
Y.H.Duan and D.C.Sorescu
CO2 capture properties of alkaline earth metal oxides and hydroxides: A combined density functional theory and lattice phonon dynamics study
J.Chem.Phys. 133, 074508 (2010).
R.Arroyave, A.Junkaew, A.Chivukula, S.Bajaj, C.Y.Yao, and A. Garay
Investigation of the structural stability of Co2NiGa shape memory alloys via ab initio methods
Acta Materialia 58, 5220 (2010).
K.C.Kim , M.D.Allendorf, V.Stavila, and D.S.Sholl
Predicting impurity gases and phases during hydrogen evolution from complex metal hydrides using free energy minimization enabled by first-principles calculations
Phys.Chemistry Chem.Phys. 12, 9918 (2010).
J.F.Herbst, L.G.Hector, W.Wolf
Ab initio thermodynamic and elastic properties of AGaH(4) hydrides (A=Li, Na, K, Rb, and Cs)
Phys.Rev. B 82, 824110 (2010).
A.V.Rybina, K.S.Nemkovski, P.A.Alekseev, J.M.Mignot, E.S.Clementyev, M.Johnson, L.Capogna, A.V.Dukhnenko, A.B.Lyashenko, V.B.Filippov
Lattice dynamics in ZrB12 an12: Ab initio calculations and inelastic neutron scattering measurements
Phys.Rev. B 82, 024302 (2010).
J.Ruiz-Fuertes, D.Errandonea, R.Lacomba-Perales, A.Segura, J.Gonzalez, F.Rodriguez, F.J.Manjon, S.Ray, P.Rodriguez-Hernandez, A.Munoz, Z.Zhu, C.Y.Tu
High-pressure structural phase transitions in CuWO4
Phys.Rev. B 81, 224115 (2010).
J.Zhao, W.X.Feng, Z.M.Liu, Y.M.Ma, Z.He, T.Cui, G.T.Zou
Structural Investigation of Solid Methane at High Pressure
Chinese Phys.Lett. 27, 066101 (2010).
M.W.Ammann, J.P.Brodholt, D.P.Dobson
Simulating Diffusion. Theoretical and Computational Methods in Mineral Physics: Geophysical Applications
Reviews in Mineralogy & Geochemistry 71, 201 (2010).
A.Audzijonis, R.Sereika
The thermodynamic functions of SbSBr crystal
Phase Trans. 83, 389 (2010).
A.Segura, P.Rodriguez-Hernandez, A.Munoz, A.H.Romero, J.Gonzalez, J.Ruiz-Fuertes, S.Lopez-Moreno, D.Errandonea, J.Pellicer-Porres, and R.Lacomba-Perales
High-pressure phase transitions and compressibility of wolframite-type tungstates
J.Appl.Phys. 107, 083506 (2010).
X.Chen, Y.C.Wang, and Y.M.Ma
High Thermoelectric Performance of Ge/Si Core-Shell Nanowires: First-Principles Prediction
J.Phys.Chem C 114, 9096 (2010).
R.Lacomba-Perales, D.Martinez-Garcia, D.Errandonea, Y. Le Godec, J.Philippe, G. Le Marchand, J.C.Chervin, A.Polian, A.Munoz, and J.Lopez-Solano
Experimental and theoretical investigation of the stability of the monoclinic BaWO4-II phase at high pressure and high temperature
Phys.Rev B 81, 144117 (2010).
J.Lopez-Solano, P.Rodriguez-Hernandez, A.Munoz, O.Gomis, D.Santamaria-Perez, D.Errandonea, F.J.Manjon, R.S.Kumar, E.Stavrou, and C.Raptis
Theoretical and experimental study of the structural stability of TbPO4 at high pressures
Phys.Rev. B 81, 144126 (2010).
Y.W.Li, Y.M.Ma
Crystal structure and physical properties of OsN: First-principle calculations
Solid State Comm. 150, 759 (2010).
E.Deligoz, K.Colakoglu, and Y.OCiftci
Phonon dispersion and thermodynamical properties in ZrB2, NbB2, and MoB2
Solid State Comm. 150 405 (2010).
J.Barth, G.H.Fecher, B.Balke, et al.
Itinerant half-metallic ferromagnets Co(2)TiZ (Z=Si, Ge, Sn): Ab initio calculations measurement of the electronic structure and transport properties
Phys.Rev. B 81 064404 (2010).
F.J.Manjon, P.Rodriguez-Hernandez, A.Munoz, et al.
Lattice dynamics of YVO4 at high pressures
Phys. Rev. B 81, 075202 (2010).
M.Cardona, R.K.Kremer, R.Lauck, et al.
Electronic, vibrational, and thermodynamic properties of ZnS with zinc-blende and rocksalt structure
Phys. Rev. B 81, 075207 (2010).
D.Sedmidubsky, R.J.M.Konings, and P.Soucek
Ab-initio calculations and phase diagram assessments of An-Al systems (An = U, Np, Pu)
J. Nucl. Mater 397, 1 (2010).
J.Leitner, P.Vonka, D.Sedmidubsky, et al.
Application of Neumann-Kopp rule for the estimation of heat capacity of mixed oxides
Thermochim. Acta 497, 7 (2010).
E.Deligoz, K.Colakoglu, and Y.O.Ciftci
Lattice dynamical and thermodynamical properties of HfB2 and TaB2 compounds
Comp. Mater Sci. 47, 875 (2010).
S.Cabuk
Ab initio volume-dependent elastic and lattice dynamics properties of KTaO3
Phys. Status Soidi B 247, 93 (2010).
V.K.Peterson, G.J.Kearley, Y.Wu, et al.
Local Vibrational Mechanism for Negative Thermal Expansion: A Combined Neutron Scattering and First-Principles Study
Andew.Chem. Int. Edit. 49, 585 (2010).
X.L.Wang, F.B.Tian, L.C.Wang, et al.
Structural stability of polymeric nitrogen: A first-principles investigation
J. Chem. Phys. 132, 024502 (2010).
K.C.Kim, D.S.Sholl
Crystal Structures and Thermodynamic Investigations of LiK(BH4)(2), KBH4, and NaBH4 from First-Principles Calculations
J. Phys.Chem. C 114, 678 (2010).

2009

M.R.Johnson, M.M.Koza, L.Capogna, and H.Mutka
Probing coupling between 'rattling' and extended lattice modes using time-of-flight neutron scattering combined with ab initio calculations -- introducing the PALD method
Nucl.Instr. and Meth. in phys.Research A 600 226-228 (2009).
M.Derzsi, P.Piekarz, P.T.Jochym, J.Lazewski, M.Sternik, A.M.Oles, and K.Parlinski
Effects of Coulomb interaction on the electronic structure and lattice dynamics of the Mott insulator Fe_2SiO_4 spinel
Phys.Rev. B79, 205105 (2009).
Niko de Koker
Thermal Conductivity of MgO periclase from equilibrium first principles molucular dynamics
Phys.Rev.Lett. 103, 125902 (2009
B.Laenens, N.Planckaert, M.Sternik, P.T.Jochym, K.Parlinski A.Vantomme, and J.Meerschaut
Probing the dynamical properties of the metastable bcc Fe_xCo_(1-x) phase
Phys.Rev. B79, 224303 (2009).
J.S.Almeida, D.Y.Kim, C.Ortiz, M.Klintenberg, and R.Ahuja
On the dynamical stability and metalic behaviour of YH3 under pressure
Appl. Phys.Lett. 94, 251913 (2009).
S.Lopez, A.H.Romero, P.Rodriguez-Hernandez and A.Munoz
First-principles study of the high-pressure phase transition in ZnAl2O4 and ZnGa2O4: From cubic spinel to orthorhombic post-spinel structures
Phys.Rev. B79, 214103 (2009).
R.Mittal, M.Zbiri, S.Rols, Y.Su, Y.Xiao, H.Schober, S.L.Chaplot, M.Johnson, T.Chatterji, S.Matsuishi, H.Hosono, and Th.Brueckel
Effects of magnetic doping and temperature dependence of phonon dynamics in CaFe(1-x)CoxAsF compounds (x=0, 0.06, and 0.12)
Phys.Rev. B79, 214514 (2009).
R.Mittal, S.Rols, M.Zbiri, Y.Su, H.Schober, S.L.Chaplot, M.Johnson, M.Tegel, T.Chatterji, S.Matsuishi, H.Hosono, D.Johrendt, and Th.Brueckel
Phonon spectra in CaFe_2As_2 and Ca_0.6Na_0.4Fe_2As_2: Measurements of the pressure and temperature dependence and comparison with ab initio and shell model calculations
Phys.Rev. B79, 144516 (2009).
M.Zbiri, H.Schober, M.R.Johnson, S.Rols, R.Mittal, Y.Su, M.Rotter, and D.Johrendt
Ab initio lattice dynamics simulations and inelastic neutron scattering spectra for studing phonons in BaFe_2As_2: Effect of structural phase transitioin, structural relaxation, and magnetic ordering
Phys.Rev. B 79, 064511 (2009).
M.R.Johnson, M.M.Koza, L.Capogna, and H.Mutka
Probing coupling between 'rattling' and extended lattice modes using time-of-flight neutron scattering combined with ab initio calculations - introducing the PALD method
Nuclar Insts and Methods A 600, 226 (2009).
P.Piekarz, M.Derzsi, P.T.Jochym, J.Lazewski, M.Sternik, K.Parlinski, and E.M.Serwicka
Crystal structure, hydrogen bonds, and lattice dynamics in kanemite from first-principles calculations
Phys.Rev. B79, 134105 (2009).
F.Fontaine-Vive, F.Merzel, M.R.Johnson and G.J.Kerley
Collagen and component polypeptides: Low frequency and amide vibrations
Chem.Phys. 355, 141 (2009).
M.R.Johnson and H.P.Trommsdorff
Vibrational spectra of crystalline formic and acetic isotopologues by inelastic neutron scattering and numerical simulations
Chem.Phys. 355, 118 (2009).
U.D.Wdowik and K.Parlinski
Lattice dynamics of Fe-dopped CoO from first principles
J.Phys.: Condens.Matter 21, 125601 (2009).
U.D. Wdowik and D. Legut
Ab initio lattice dynamics of MnO
J. Phys.: Condens. Matter 21, 275402 (2009).
M.Cardona, R.K.Kremer, R.Lauck, et al.
Electronic, vibrational, and thermodynamic properties of metacinnabar beta-HgS, HgSe, and HgTe
PHys. Rev. B 80, 195204 (2009).
R.A.Evarestov, M.V.Losev
All-Electron LCAO Calculations of the LiF Crystal Phonon Spectrum: Influence of the Basis Set, the Exchange-Correlation Functional, and the Supercell Size
J. Comput. Chem. 30, 2645 (2009).
E.Deligoz, K.Colakoglu, and Y.O.Ciftci
Lattice dynamical properties of ScB2, TiB2, and VB2 compounds
Solid State Comm. 149, 1843 (2009).
S.L.Shang, L.G.Hector, Y.Wang, et al.
First-principles study of elastic and phonon properties of the heavy fermion compound CeMg
J. Phys.: Condensed Matter 21, 246001 (2009).
M.Bayrakci, K.Colakoglu, E.Deligoz, et al.
A first-principle study of the structural and lattice dynamical properties of CaX (X=S, Se, and Te)
High Presssure Res. 29, 187 (2009).
T.Graf, G.H.Fecher, J.Barth, et al.
Electronic structure and transport properties of the Heusler compound Co2TiAl
J. Phys.D: Appl. Phys. 42, 084003 (2009).
R.Lacomba-Perales, D.Errandonea, D.Martinez-Garcia, et al.
Phase transitions in wolframite-type CdWO4 at high pressure studied by Raman spectroscopy and density-functional theory
Phys. Rev. B 79, 094105 (2009).
D.Sedmidubsky, J.Leitner, P.Svoboda, et al.
Heat capacity and phonon spectra of A N-III
J. Therm. Anal. Calorim. 95 403 (2009).
J.Winterlik, G.H.Fecher, A.Thomas, et al.
Superconductivity in palladium-based Heusler compounds
PHys. Rev. B 79, 064508 (2009)
E.Tuncel, K.Colakoglu, E.Deligoz, et al.
A first-principles study on the structural, elastic, vibrational, and thermodynamical properties of BaX (X = S, Se, and Te)
J. PHys. Chem. Solids 70, 371 (2009)
A.Klaveness, H.Fjellvag, A.Kjekshus, et al.
A semi-empirical approach to accurate standard enthalpies of formation for solid hydrides
J. Alloy Comp. 469, 617 (2009)
Y.H.Duan, and D.C.Sorescu
Density functional theory studies of the structural, electronic, and phonon properties of Li2O and Li2CO3: Application to CO2 capture reaction
Phys. Rev. B 79, 014301 (2009)
S.T.Sun, X.Z.Ke, C.F.Chen, et al.
First-principles prediction of low-energy structures for AlH3
Phys. Rev. B 79, 024104 (2009)
J.Winterlik, G.H.Fecher, C.Felser, et al.
Ni-based superconductor: Heusler compound ZrNi2Ga
Phys. Rev. B 78, 184506 (2008)
J.Voss, J.S.Hummelshoj, Z.Lodziana, et al.
Structural stability and decomposition of Mg(BH4)(2) isomorphs-an ab initio free energy study
J. Phys.: Condens. Matter 21, 012203 (2009)
D.W.Zhou, G.Bao, Y.M.Ma, T.Cui, B.B.Liu and G.T.Zou
Peierls transition in sodium under high pressure: A first-principles study
Journal of Physics Condensed Matter, 21 025508 (2009).

2008

M.M.Koza, M.R.Johnson, R.Viennois, H.Mutka, L.Girard, and D.Ravot, Breakdown of Phonon Glass Paradigm in La- and Ce-filled Fe4Sb12 Skutterudites, Nature Materials 7, 805 (2008).
S.Stankov, P.Piekarz, A.M.Oles, K.Parlinski, and R.Rueffer, Lattice Dynamics of Eu from Nuclear Inelastic Scattering and First-Principle Calculations, Phys.Rev. B78, 180301 (2008).
M.Zbiri, T.Fennell, J.W.Taylor, M.Enderle, G.C.Lau, R.J.Cava and M.R.Johnson, Ab Initio Lattice Dynamics Calculations of Vibrational Density of States and Raman Active Modes of the Olivine Mineral Ni2SiO4, J. Phys.: Condens.Matter 20, 285203 (2008).
D.Y.Kim, R.H.Scheicher, S.Lebegue, J.Prasongkit, B.Arnaud, M.Alouani, and R.Ahuja, Crystal Structure of the Pressure-Induced Metallic Phase of SiH4 from Ab Initio Theory, Proceedings of the National Academy of Sciences of the United State of America, 105, 16454 - 16459 (2008).
J.G.O.Ojwang, R. van Santen, G.J.Ramer, et al.
An ab initio study of possible pathways in the thermal decomposition of NaAlH4
J. Solid State Chem. 181, 3037 (2008).
J.Hafner, Ab-initio Simulations of Materials using VASP: Density-functional Theory and Beyond, J. Computat. Chem. 29, 2044 (2008).
B. Wiendlocha, J. Tobola, M. Sternik, S. Kaprzyk, K. Parlinski, and A. M. Oles, Superconductivity of Mo3Sb7 from first principles, Phys. Rev. B78 060507 (2008).
W.Gebicki, P.Dominik, and S.Podsiadlo, Lattice Dynamics and Raman Scattering from GaN:Mn crystals, Phys. Rev. B 77, 245213 (2008).
W.Paulus, H.Schober, S.Eibl, M.R.Johnson, T.Berthier, O.Hernandez, M.Ceretti, M.Plazanet, K.Conder, and C.Lamberti
Lattice dynamics to trigger low temperature oxygen mobility in solid oxide ion conductors
J.Am.Chem.Soc. 130, 16080 (2008).
U.D.Wdowik and K.Parlinski
Lattice dynamics of cobalt-deficient CoO from first principles
Phys.Rev. 78, 224114 (2008).
D.Errandonea, F.J.Manjon, N.Garro, et al.
Combined Raman scattering and ab initio investigation of pressure-induced structural phase transitions in the scintillator ZnWO4
PHys. Rev. B 78, 054116 (2008).
Y.O.Ciftci, K.Colakoglu, and E.Deligoz
The structural, thermodynamical, elastic, and vibrational properties of LaBi
J. Phys.: Conden. Matter 20, 345202 (2008).
M.Fischer, T.Malcherek, U.Bismayer, et al.
Structure and stability of Cd2Nb2O7 and Cd2Ta2O7 explored by ab initio calculations
Phys. Rev. B 78, 014108 (2008).
J.F.Herbst and L.G.Hector
On the formation of LaFe5Hn
J. Alloys Comp. 461, 26 (2008).
Y.H.Liu, F.B.Tian, X.L.Jin, et al.
Near-edge X-ray absorption fine structure of solid oxygen under high pressure: A density functional theory study
Solid State Comm. 147, 126 (2008).
J.M.Perez-Mato, P.Blaha, K.Schwarz, et al.
Multiple instabilities in Bi4Ti3O12: A ferroelectric beyond the soft-mode paradigm
PHys. Rev. B 77, 184104 (2008).
A.Marashdeh and T.J.Frankcombe
Ca(AlH4)(2), CaAlH5, and CaH2+6LiBH(4): Calculated dehydrogenation enthalpy, including zero point energy, and the structure of the phonon spectra
J. Chem. Phys. 128 234505 (2008).
N.Rey, A.Munoz, P.Rodriguez-Hernandez, et al.
First-principles study of lithium-doped carbon clathrates under pressure
J. Phys.: Condens.Matter 20 215218 (2008).
P.Choudhury, V.R.Bhethanabotla, and E.Stefanakos
Identification of a stable phase for the high-capacity hydrogen-storage material Zn(BH4)(2) from density functional theory and lattice dynamics
Phys. Rev. B 77 134302 (2008).
P.Choudhury, V.R.Bhethanabotla, andE.Stefanakos
Ni-induced destabilization dynamics of crystalline zinc borohydride
Appl. Phys. Lett. 92, 134101 (2008).
L.G.Hector and J.F.Herbst
Density functional theory for hydrogen storage materials: successes and opportunities
J. Phys.: Condens. Matter 20, 064229 (2008).
Duck Young Kim, S. Lebegue, C. Moyses Aravjo, B. Arnaud, M. Alouani, and Rajeev Ahuja
Structurally induced insulator-metal transition in solid oxygen: A quasi-particle investigation
Phys. Rev. B 77, 092104 (2008).

2007

L.Gondek, A.Szytula, D. Kaczorowski, A. Szewczyk, M. Gutowska and P. Piekarz
Multiple Magnetic Phase Transitions in Tb3Cu4Si4
J. Phys. Condens. Matter 19 246225 (2007).
T.Slezak, J.Lazewski, S.Stankov, K.Parlinski, R.Reitinger, M.Rennhofer, R.Rueffer, B.Sepiol, M.Slezak, N.Spiridis, M.Zajac, A.I.Chumakov, and J.Korecki
Phonons at the Fe(110) Surface
Phys.Rev.Lett. 99, 066103 (2007).
S. Raymond, P. Piekarz, J.P. Sanchez, J. Serrano, M. Krisch, B. Detlefs, J. Rebizant, N. Metoki, K. Kaneko, P.T. Jochym, A.M. Oles, K. Parlinski
Probing the Coulomb Interaction of PuCoGa5 by Phonon Spectroscopy
J. Alloy Compd. 444 - 445, 104 (2007).
Przemysaw Piekarz, Andrzej M. Oles, and Krzysztof Parlinski
Correlation Effects in PuCoGa5 Superconductor
Physica C 460 - 462, 655 (2007).
Przemysaw Piekarz, Krzysztof Parlinski, and Andrzej M. Oles
Origin of the Verwey Transition in Magnetite: Group Theory, Electronic Structure, and Lattice Dynamics Study
Phys. Rev. B76, 165124 (2007).
Krzysztof Parlinski
First-Principle Lattice Dynamics and Thermodynamics of Crystals
J. Phys. Conf. Ser. 92 012009 (2007).
P. Piekarz, K. Parlinski and A.M. Oles
Order Parameters in the Verwey Phase Transition
J. Phys. Conf. Ser. 92 012164 (2007).
Jan Lazewski, Przemysaw Piekarz, Andrzej M. Oles, Jozef Korecki, and Krzysztof Parlinski
Magnetically Induced Dynamical Stability of a Fe Monolayer on W(110)
Phys. Rev. B76 205427 (2007).
D.Music, J.Emmerlich, and J.M.Schneider
Phase stability and elastic properties of Ta_{n+1}AlC_{n} at high pressure and elevated temperature
J.Phys.: Condens.Matter 19, 136207 (2007.
U.D.Wdowik and K.Parlinski,
Lattice dynamics of CoO from first principles,
Phys.Rev. 75, 104306 (2007).
C.C.Homes, J.M.Tranquada, and D.J.Buttrey
Stripe order and vibrational properties of La2NiO[4+delta] for delta=2/15: Measurements and ab initio calculations
Phys.Rev. B 75, 045128 (2007).
J.Lazewski, J.Korecki, and K.Parlinski
Phonons of (100) and (110) iron surfaces from first-Principles calculations
Phys.Rev. 75, 054303 (2007).
S.V.Alapati, J.K.Johnson, D.S.Sholl
Predicting reaction equilibria for destabilized metal hydride decomposition reactions for reversible hydrogen storage
J.Phys.Chem. C 111, 1584 (2007).
S.V.Alapati, J.K.Johnson, D.S.Sholl
Using first principles calculations to identify new destabilized metal hydrade reactions for reversible hydrogen storage
Phys.Chem.Chem.Phys. 9, 1438 (2007).
R.Brusetti, P.Bordet, J.Bossy, et al.
Superconductivity in the tungsten bronze RbxWO3 (0.20 - x - 0.33) in connection with its structure, electronic density of states, and phonon density of states
PHys. Rev B 76, 174511 (2007).
D. Y. Kim, J. S. de Almeida, L. Koci, and R. Ahuja
Dynamical stability of the hardest known oxide and the cubic solar material: TiO2
Appl. Phys. Lett. 90, 171903 (2007).
T.J.Frankcombe
The importance of vibrations in modelling complex metal hydrides
Journal of Alloys and Compounds, 446-447, 455-458 (2007).
E.Deligoz, K.Colakoglu and Y.O.Ciftci
The elastic, electronic, and vibrational properties of pure CdF2: A first-principles study Journal of Alloys and Compounds, 438, 66-71 (2007).

2006

D. Torumba, K. Parlinski, M. Rots, and S. Cottenier
Temperature dependence of the electric-field gradient in hcp-Cd from first principles
Phys. Rev. B 74, 144304 (2006).
P.Piekarz, K.Parlinski, and A.M.Oles
Mechanism of the Verwey transition in magnetite
Phys.Rev.Lett. 97, 156402 (2006).
M.R.Johnson, G.J.Kearley, J.A.Cowan, J.A.K.Howard, and S.F.Parker
Phonon driven proton transfer in crystals with short strong hydrogen bonds
J.Chem.Phys. 124, 234503 (2006).
P.T.Jochym, K.Parlinski, and A.M.Oles
Ab initio calculations of magnetic structure and lattice dynamics in Fe/FeSi multilayers
Phys.Rev. B 73, 224411 (2006).
A.Siegel, K.Parlinski, and U.D.Wdowik
Ab initio calculations of structural transitiions in AlN crystal
Phys.Rev. B 74, 104116 (2006).
M.Sternik and K.Parlinski
Ab initio calculations of the stability and lattice dynamics of the MgSiO3 post-perovskite
J.Phys.Chem.Solids 67, 796 (2006).
J.S.Tse, T.Iitaka, and K.Parlinski
Vibrational properties and superconductivity in Ba24Si100
Europhys. Lett. 75, 153 (2006).
K.Parlinski
Ab initio calculations of surface phonons from a direct method with a filling slab approach: MgO(001) and Li/MgO(001) surfaces
Phys.Rev. B 74, 184309 (2006).
M.Sternik, K.Parlinski, and J.Korecki
Fe_m/Au_n multilayers from first principles
Phys.Rev. B 74, 195405 (2006).
J.Lazewski, P.Piekarz, A.M.Oles, and K.Parlinski
Influence of local electron interactions on phonon spectrum in iron,
Phys.Rev. B 74, 174304 (2006).
P.Piekarz, K.Parlinski, P.T.Jochym, A.M.Oles, J-P.Sanchez, and J Rebizant
First-principle study of phonon modes in PuCoGa5 superconductor
Phys.Rev. B 72, 014521 (2006).
F.Fontaine-Vive, M.R.Johnson, G.J.Kearley, J.A.K.Howard and S.F.Parker
How phonons govern the behavior of short, strong hydrogen bonds in urea-phosphoric acid
J.Am.Chem.Soc. 128, 2963 (2006).
F.Fontaine-Vive, M.R.Johnson, G.J.Kearley, A.J.Cowan, J.A.K.Howard and S.F.Parker,
Phonon driven proton transfer in crystals with strong hydrogen bonds
J.Chemical Physics. 124, 234503 (2006).
D.Music, R.Ahuja, and J.M.Schneider
Electronic structure and lattice dynamics of CaPd_2B studied by first-principles methods
Phys.Lett.A 356, 251 (2006).
N.Metoki, K.Kaneko, S.Raymond, J-P.Sanchez, P.Piekarz, K.Parlinski, A.M.Oles, S.Ikeda, T.D.Matsuda, Y.Haga, Y.Onuki, and G.H.Lander
Phonons in UCoGa5
Physica B 378-380, 1003 (2006).
S.Raymond, P.Piekarz, J.P.Sanchez, J.Serrano, M.Krisch, B.Janousova, J.Rebizant, N.Metoki, K.Kaneko, P.T.Jochym, A.M.Oles, and K.Parlinski
Probing the Coulomb interaction of the Unconventional Superconductor PuCoGa5 by phonon spectroscopy
Phys.Rev.Lett, 96, 237003 (2006).
T.J.Frankcombe and G.J.Kroes
The H-D isotope effect in the stability of lithium alanate
Chem.Phys.Lett. 423, 102 (2006).
T.J.Frankcombe and G.J.Kroes
Quasiharmonic approximation applied to LiBH4 and its decomposition products
Phys.Rev. B73, 174302 (2006).
P.Entel, V.D.Bucheinikov, V.V.Khovaillo, A.T.Zayak, W.A.Adeagbo, M.E.Gruner, H.C.Herpe, and E.F.Wassermann
Modelling the phase diagram of magnetic shape memory Heusler alloys
J.Phys. D,: Applied Phys. 39, 865 (2006).
T.Jaron, W.Grochala, and R.Hoffmann R, Prediction of thermodynamic stability and electronic structure of novel ternary lanthanide hydrides
J.Mater.Chem. 16, 1154 (2006).
E.Deligoz, K.Colakoglu, and Y.Ciftci
Elastic, electronic, and lattice dynamical properties of CdS, CdSe, and CdTe
Physica B, Condensed Matter 373, 124 (2006).
P.Thibaudeau, A.Debernardi, V.T.Phuoc, S. da Rocha, and F.Gervais
Phonon anharmonicity in disordered MgAl2O4 spinel
Phys.Rev. B 73, 064305 (2006).
M.Plazanet, I.Glaznev, A.G.Stepanov, Y.I.Aristov, and H.Jobic
Dynamics of hydration water in CaCl2 complexes
Chem.Phys.Lett. 419, 111 (2006).
G.J.Kearley, M.R.Johnson, and J.Tomkinson
Intermolecular interactions in solid benzene
J.Chem.Phys. 124, 044514 (2006).
K.-Y.Choi, V.P.Gnezdilov, P.Lemmens, L.Capogna, M.R.Johnson, M.Sofin, A.Maljuk, M.Jansen and B.Keimer
Megnetic Excitations and phonons in the spin-chain compound NaCu2O2
Phys.Rev B 73, 94409 (2006).
P.Hermet, J.-L.Bantignies, J.-L.Sauvajol, and M.R.Johnson
Dynamical charge tensors and infrared spectra of the crystalline -quaterhiophene polymorph phase from first-principles calculations
Syntetic Metals 156, 519 (2006).
W.Paulus et al.
Engineering oxygen transport
Anual Report ILL , 34 (2006).
M.M.Koza, M.R.Johnson, H.Mutka, R.Viennois, L.Girard, and D.Ravot
Anual Report ILL , 58 (2006).

2005

P.Piekarz, K.Parlinski, P.T.Jochym, A.M.Oles, J.P.Sanchez, and J.Rebizant
First-principle study of phonon modes in PuCoGa_5 superconductor
Phys.Rev. B 72, 014521 (2005).
M.Sternik and K.Parlinski
Free-energy calculatioins of the cubic ZrO_2 crystal as an example of a system with a soft mode
J.Chem.Phys. 123, 204708 (2005).
W.A.Adeagbo, and P.Entel
Influence of dipole interactions on the lattice dynamics of crystalline ice
Phas.Trans. 78, 779 (2005).
J.E.Spanier, S.Gupta, M.Amer, and M.W.Barsoum
Vibrational behavior of the Mn+1AXn phases from first-order Raman scattering (M=Ti,V,Cr, A=Si, X=C,N)
Phys.Rev. B 71, 012103 (2005).
M.K.Drulis, A.Czopnik, H.Drulis, J.E.Spanier, A.Ganguly, and M.W. Barsoum
On the heat capacity of Ti3GeC2
Mater.Scien.& Engin. B, Solid State Mat.Adv.Tech 119, 159 (2005).
G.Wu, J.Zhou, and J.M.Dong
Raman modes of the deformed single-wall carbon nanotubes
Phys.Rev. B 72, 115411 (2005).
X.Z.Ke, A.Kuwabara, and I.Tanaka
Cubic and orthorhombic structures off aluminum hydride AlH3 predicted by a first-principles study
Phys.Rev. B 71, 184107 (2005).
D.Gora, and K.Parlinski
Ab initio calculation of Ni50-xFexTi50
J.Phys.Chem.Sol. 66, 1748 (2005).
A.T.Zayak, P.Entel, K.M.Rabe, W.A.Adeagbo, M.Acet
Anomalous vibrational effects in nonmagnetic and magnetic Heusler alloys
Phys.Rev. B 72, 054113 (2005)
C.Colinet, W.Wolf, R.Podloucky, and A.A.Pasturel
Ab initio study of the structural stability of TiSi2 compounds
Appl.Phys.Lett.87, 041910 (2005).
J.S.Tse, T.Iitaka, T.Kume, H.Shimizu, H.Fukuoka and S.Yamanaka
Electronic structure and vibrational properties of Ba_8Si_46, Ba_8Ag_nSi_46-n, and Ba_8Au_nSi_46-n
Phys.Rev. B72, 155441 (2005).
I.Natkaniec, K.Holderna-Natkaniec, I.Majerz, and K.Parlinski
Neutron spectroscopy of deuterated substitutes and DFT modeling vibrational spectra of methanol clusters
Chemical Physics 317, 171 (2005).
J.A.Stride, J.M.Adams, and M.R.Johnson
Lattice modes of hexamethylbenzene studied by inelastic neutron scattering
Chemical Physics 317, 143 (2005).
M.Plazanet, A.Beraud, M.Johnson, M.Krisch, H.P.Trommsdorff
Probing vibrational excitations inmolecular crystals by inelastic scattering: From neutrons to X-rays
Chemical Physics 317, 153 (2005).
A.Seko, F.Oba, A.Kuwabara, and I.Tanaka
Pressure-induced phase transition in ZnO and ZnO-MgO pseudobinary system: A first-principles lattice dynamics study
Phys.Rev. B 72, 024107 (2005).
H.G.Schimmel, M.R.Johnson, G.J.Kearley, A.J.Ramirez-Cuesta, A.J.Huot and F.M.Mulder
Structural information on ball milled magnesium hydride from vibrational spectroscopy and ab-initio calculations
J.Alloy Compd. 393, 1 (2005).
P.Hermet, J.L.Bantignies, A.Rahmani, J.L.Sauvajol, and M.R.Johnson
Polymorphism of crystalline alpha-quaterhiophene and alpha-sexithiophene: Ab initio analysis and comparison with inelastic neutron scattering response
J.Phys.Chem. A 109, 4202, (2005).
X.Q.Chen, W.Wolf, R.Podloucky, and R.Rogl
Ab initio study of grouund-state properties of the Laves phase compounds TiCr_2, ZrCr_2 and HfCr_2,
Phys.Rev. B 71, 174101 (2005).
R.Sikora
An initio study of phonons in the rutile structure of TiO_2
J.Phys.Chem.Solids 66, 1069 (2005).
A.T.Zayak, and P.Entel
A critical discussion of calculated modulated structures, Fermi surface nesting and phonon softening in magnetic shape memory alloys Ni_2Mn(Ga,Ge,Al) and CO_2MN(Ga,Ge)
J.Magn.Magn.Mater., 290, 874 (2005).
P.Hermet, J.L.Bantignies, A.Rahmani, J-L.Sauvajol, M.R.Johnson, and F.Serein
Far- and mid-infrared of crystalline 2,2 '-bithiophene: Ab initio analysis and comparison with infrared response
J.Phys.Chem. A 109, 1684-1691 (2005).
B.Handke, A.Kozlowski, K.Parlinski, J.Przewoznik, T.Slezak, A.I.Chumakov, L.Niesen, Z.Kakol, and J.Korecki
Experimental and theoretical studies of vibrational density of states in Fe_3O_4 single-crystalline thin films
Phys. Rev. B 71, 144301-1-11 (2005).
M.Sternik, K.Parlinski
Lattice vibrations in cubic, tetragonal, and monoclinic phases of ZrO2
J.Chem.Phys. 122, 064707 (2005).
M.Walterfang, W.Keune, E.Schuster, A.T.Zayak, P.Entel, W.Sturhahn, T.S.Toellner, E.E.Alp, P.T.Jochym, and K.Parlinski,
Atomic vibrational density of states of crystalline beta-FeSi2 and amorphous FeSi2 thin films
Phys.Rev. B 71, 035309 (2005).
W.A.Adeagbo, A.Zayak, P.Entel
Ab initio study of the structure and dynamical properties of crystalline ice
Phase Transit. 78, 179-196 (2005).
M.Plazanet, F.Fontaine-Vive, K.H.Gardner, V.T.Forsyth, A.Ivanov, A.J.Ramirez-Cuesta, and M.R.Johnson
Neutron vibrational spectroscopy gives new insight into the structure of poly (-phenylene terepthalamide), a model beta-sheet compund
J.Am.Chem.Soc. 127, 6672 (2005).

2004

J.M.Perez-Mato, M.Aroyo, A.Garcia, P.Blaha, K.Schwarz, J.Schwiefer, and K.Parlinski,
Competing structural instabilities in the ferroelectric Aurivillius compound SrBi2Ta2O9
Phys.Rev. B 70, 214111 (2004).
K.Parlinski, P.T.Jochym, O.Leupold, A.I.Chumakov, R.Rueffer, H.Schober, A.Jianu, J.Dutkiewicz, and W.Maziarz,
Local modes of Fe and Co atoms in NiAl intermetallics
Phys.Rev.B 70, 224304 (2004).
J.Lazewski, H.Neumann, K.Parlinski
Ab initio characterization of magnetic CuFeS2
Phys.Rev. B 70, 195206 (2004).
M.Yoshiya, C.A.J.Fisher, Y.Iwamoto, J.Ishii, T.Anyashii, and K.Yabuta,
Phase stability of BaCo1-yFeyO3-delta by first principles calculations
Solid State Ionics 172, 159-163 (2004).
P.Hermet, J.L.Bantignies, A.Rahmani, J-L.Sauvajol, and M.R.Johnson,
Density-of-states of crystalline 2,2 '-bithiophene: ab initio analysis and comparison with inelastic neutron scattering response
J.Phys-Condens.Mat 16, 7385-7396 (2004).
P.Blaha, D.J.Singh, K.Schwarz
Geometric frustration, electronic instabilities, and charge singlets in Y2Nb2O7
Phys.Rev.Lett. 93, 216403 (2004).
X.Q.Chen, W.Wolf, R.Podloucky, P.Rogl, and M.Marsman
A new polymorphic material? Structural degeneracy of ZrMn2
Europhys. Lett. 67, 807 (2004).
Z.Lodziana, T.Vegge
Structural stability of complex hydridesL LiBH4 revisited
Phys.Rev.Lett. 93, 145501 (2004).
J.Lazewski, P.T.Jochym, P.Piekarz, and K.Parlinski,
Quasiharmonic approach to a second-order phase transition
Phys.Rev. B 70, 104109 (2004).
T.Busgen, J.Feydt, R.Hassdorf, S.Thienhaus, M.Moske, M.Boese, A.Zayak, and P.Entel
Ab initio calculations of structure and lattice dynamics in Ni-Mn-Al shape memory alloys
Phys.Rev. B 70, 014111 (2004).
J.Camacho, K.Parlinski, A.Cantarero, and K.Syuassen,
Vibrational properties of the high-pressure Cmcm phase of ZnTe
Phys.Rev. B 70, 033205 (2004).
J.M.Perez-Mato, P.Blaha, K.Parlinski, K.Schwarz, M.Aroyo, L.Elcoro, and Z.Izaola,
Competing instabilities in ferroelectric Aurivillius compounds
Integr. Ferroelectr. 62, 183-188 (2004).
K.Yuge, A.Seko, K.Kobayashi, T.Tatsuoka, S.R.Nishitami, and H.Adachi,
Vibrational contribution on nucleation free energy of Cu precipitates in Fe-Cu system
Mater.Trans. 45, 1473-1477 (2004).
O.M.Lovvik, S.M.Opalka, H.W.Brinks, and B.C.Hauback,
Crystal structure and thermodynamic stability of the lithium alanates LiAlH4 and Li3AlH6
Phys.Rev. B 69, 134117 (2004).
H.G.Schimmel, M.R.Johnson, G.J.Kearley, A.J.Ramirez-Cuesta, J.Huot, and F.M.Mulder,
The vibrational spectrum of magnesium hydride from inelastic neutron scattering and density functional theory
Mat.Sci.Eng. B-Solid 108, 38-41 (2004).
I.A.Sergienko, V.Keppens, M.McGuire, R.Jin, J.He, S.H.Curnoe, B.C.Sales, P.Blaha, D.J.Singh, K.Schwarz, and D.Mandrus,
Metallic "ferroelectricity" in the pyrochlore Cd2Re2O7
Phys.Rev.Lett. 92, 065501 (2004).
A.T.Zayak, P.Entel, V.D.Buchelnikov
Dynamical properties of Ni_2MnGa determined from density functional calculations
Phase Transition 77, 253 (2004).
J.M.Adams, A.S.Ivanov, M.R.Johnson, and J.A.Stride
Cracking a chemical conundrum
Physica B 350, E351 (2004).

2003

K.Parlinski, M.Parlinska, R.Gotthard
Phonons in austenite and martensite NiTi crystals
J.Phys IV 112, 635-638 (2003 ).
A.T.Zayak, P.Entel, J.Enkovaara, A.Ayuela, and R.M.Nieminen,
First-principles investigation of phonon softenings and lattice instabilities in the shape-memory system Ni2MnGa
Phys.Rev. B 68, 132402 (2003).
J.Lazewski, H.Neumann, K.Parlinski, G. Lippold, and B.J. Stanbery,
Lattice dynamics of CuAu-ordered CuInSe2
Phys.Rev. B 68, 144108 (2003).
K.Schwarz, P.Blaha
Solid state calculations using WIEN2k
Comp.Mater.Scien. 28, 259 (2003).
Z.Lodziana, K.Parlinski
Dynamical stability of the alpha and theta phases of alumina
Phys.Rev. B 67, 174106 (2003).
M.R.Johnson, K.Parlinski, I.Natkaniec, and B.Hudson,
Ab initio calculations and INS measurements of phonons and molecular vibrations in a model peptide compound - urea
Chem.Phys. 291, 53 (2003).
L.van Eijck, M.R.Johnson, G.J.Kearley
Intermolecular interactiions in bithiophene as a model for polythiophene
J.Phys.Chem A 107, 8980 (2003).
J.Lazewski, K.Parlinski, W.Szuszkiewicz W, and B.Hennion
Lattice dynamics of HgSe: Neutron scattering measurements and ab initio studies
Phys.Rev. B 67, 094305 (2003).

2002

K.Parlinski and M.Parlinska-Wojtan,
Lattice dynamics of NiTi austenite, martensite and R-phase
Phys.Rev., B 66, 064307 (2002).
M.R.Johnson and H.P.Trommsdorff,
Dispersion of vibrational modes in benzoic acid crystals
Chem.Phys.Lett., 364, 34 (2002).
P.Piekarz, P.T.Jochym, K.Parlinski and J.Lazewski,
High-pressure and thermal properties of gamma- Mg_2SiO_4 from first-principles calculations,
J.Chem.Phys., 117, 3340 (2002).
J.Lazewski, P.T.Jochym and K.Parlinski,
Band structure, Born effective charges and lattice dynamics of CuInS_2 from ab initio calculations,
J.Chem.Phys., 117, 2726 (2002).
K.Parlinski
First-principle calculations of structure, lattice dynamics and phase transitions
Ferroelectrics 267, 175-182 (2002).
M.Plazanet, M.R.Johnson, T.Forsyth, A.Ivanov, J.Stride and K.Garderner
Vibrational spectroscopy of oriented Kevlar fibres, a model bete-sheet compound
Annual Report ILL p.86 (2002).

2001

J.Y.Huang, L.C.Tang, M.H.Lee
Ab initio study of the structural and optical properties of orthorhombic ternary nitride crystals
J.Phys.-Condens.Mat. 13, 10417-10431 (2001).
K.Parlinski, J.Lazewski, P.T.Jochym, A.Chumakov, R.Rueffer and G.Kresse,
Influence of magnetic interaction on lattice dynamics of FeBO_3,
Europhys.Lett, 56, 275 (2001).
K.Parlinski,
Ab initio lattice dynamics of MgB_2,
Acta Phys.Polonica, 100, 767 (2001).
K.Parlinski,
Lattice dynamics of cubic BN,
J.Alloys & Compounds, 328, 97 (2001).
J.Lazewski and K.Parlinski,
Lattice dynamics and elasticity of silver thiogallate AgGaS_2, from ab initio calculations
J.Chem.Phys. 114, 6734 (2001).
J.Lazewski and K.Parlinski,
Dynamical properties of pnictide ZnSnP_2, from ab initio calculations
J.Alloys & Compounds, 328, 162 (2001).
J.Lazewski, P.T.Jochym, K.Parlinski and P.Piekarz
Lattice dynamics of Mg_2SiO_4
J.Mol.Struc. 596, 3 (2001).
K.Parlinski, Y.Kawazoe and Y Waseda
Ab initio studies of phonons in CaTiO_3
J.Chem.Phys. 114, 2395 (2001).
Z.Lodziana, K.Parlinski and J.Hafner
Ab initio studies of high-pressure transformations in GeO_2
Phys.Rev. B 63, 134106 (2001).

2000

K.Parlinski and Y.Kawazoe
Ab initio study of phonons and structural stability of the perovskite-type MgSiO_3
European Physical J. B 16, 49 (2000).
P.T.Jochym and K.Parlinski
Ab initio lattice dynamics and elastic constants of ZrC
European Physical J. B 15, 265 (2000).
K.Parlinski and Y.Kawazoe
Ab initio study of phonons in rutile structure of SnO_2
European Physical J. B 13, 679 (2000).
K.Parlinski, Z.Q.Li and Y.Kawazoe
Ab initio calculations of phonon dispersion relations in LiNbO_3
Phys.Rev. B 61, 272 (2000).
K.Parlinski, J.Lazewski and Y.Kawazoe
Ab initio study of phonons in MgO by the direct method including LO mode
J.Phys.Chem. Solids, 61, 87 (2000).
P.Scharoch, K.Parlinski and A.Kiejnia
Ab initio calculations of phonon dispersion curves in Aluminium
Acta Phys.Pol. A 97, 349 (2000).
Q.Sun, Q.Wang, K.Parlinski, J.Z.Yu, Y.Hashi, X.G.Gong and Y.Kawazoe,
First-principles studies on the intrinsic stability of the magic Fe13O8 cluster
Phys.Rev.B 61, 5781-5785 (2000 ).

1999

K.Parlinski and Y.Kawazoe
Ab initio study of phonons in hexagonal GaN
Phys.Rev.B 60, 15 511 (1999).
J.Lazewski, K.Parlinski, B.Hennion and R.Fouret
First-principle calculations of lattice dynamics of CuInSe_2
J.Phys.:Conden.Matter, 11, 9665 (1999).
J.Lazewski, K.Parlinski
First-principle calculations for phonons in AgGaX_2 (X=Se, Te) chalcopiryte crystals
J.Phys.:Conden.Matter, 11, 9673 (1999).
K.Parlinski
Calculation of phonon dispersion curves by the direct method,
Amer.Inst.Phys., Conference Proceedings 476
"Neutrons and Numerical Methods N_2M",
ed. M.R.Johnson, G.G.Kearley and H.G.Buttner, p.121 (1999).
P.T.Jochym, K.Parlinski and M.Sternik,
TiC, lattice dynamics from ab initio calculations,
European Physical J. B 10, 9 (1999).
M.Sternik, P.T.Jochym and K.Parlinski
Calculations of the phonon dispersion curves of Ga_(1-x)Al_xAs
Comput. Materials Scienc 13, 232 (1999).
K.Parlinski and G.Chapuis
Calculations of the phonon dispersion curves of C_2H_2, OC(ND_2)_2, and Na_2CO_3 from generic force field
J.Chem.Phys. 110, 6406 (1999).

1997

K.Parlinski, Z.Q.Li and Y.Kawazoe
First-principle determination of the soft mode in cubic ZrO_2
Phys.Rev.Lett. 78, 4063 (1997). (above 600 citations)