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

Last update: September 20, 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


  • 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


  • 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
  • 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).


  • 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).


  • 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).


  • 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. Parliński
    Structural phase transition in LiFeSi2O6 from ab initio calculations
    J. Phys.-Condens. Mat., 24 195401 (2012).
  • T. Kołodziej, A. Kozłowski, P. Piekarz, W. Tabiś, Z. Kąkol, M. Zając, Z. Tarnawski, J.M. Honig, An. Oleś, K. Parliński
    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).


  • 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, 161­166 (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).
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    Equivalence of the Boson Peak in Glasses to the Transverse Acoustic van Hove Singularity in Crystals
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  • 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
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    Mechanism of the phase transitions in MnAs
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    Phonons of the anomalous element cerium
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  • 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).
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    Mechanical nad lattice dynamical properties of the Re_2C compound
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  • J. Lazewski, P. Piekarz, J. Tobola, B. Wiendlocha, P. T. Jochym, M. Sternik, and K. Parlinski
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    Vibrational Properties of alpha - and sigma-Phase Fe-Cr Alloy
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  • 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
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    Anisotropic Lattice Dynamics of FePt L10 Thin Films
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    Structural stability and thermal properties of BeO from the quasiharmonic approximation
    J. Phys.: Condens. Matter 22, 045404 (2010).
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    Ab initio study of the lattice dynamics of CsNiF3
    J. Phys.: Condens. Matter 22, 435402 (2010).
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    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
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    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
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    Investigation of the structural stability of Co2NiGa shape memory alloys via ab initio methods
    Acta Materialia 58, 5220 (2010).
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    Predicting impurity gases and phases during hydrogen evolution from complex metal hydrides using free energy minimization enabled by first-principles calculations
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    Ab initio thermodynamic and elastic properties of AGaH(4) hydrides (A=Li, Na, K, Rb, and Cs)
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    Lattice dynamics in ZrB12 an12: Ab initio calculations and inelastic neutron scattering measurements
    Phys.Rev. B 82, 024302 (2010).
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    High-pressure structural phase transitions in CuWO4
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    Structural Investigation of Solid Methane at High Pressure
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    Simulating Diffusion. Theoretical and Computational Methods in Mineral Physics: Geophysical Applications
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    The thermodynamic functions of SbSBr crystal
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    High Thermoelectric Performance of Ge/Si Core-Shell Nanowires: First-Principles Prediction
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    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).
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    Theoretical and experimental study of the structural stability of TbPO4 at high pressures
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    Crystal structure and physical properties of OsN: First-principle calculations
    Solid State Comm. 150, 759 (2010).
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    Phonon dispersion and thermodynamical properties in ZrB2, NbB2, and MoB2
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    Itinerant half-metallic ferromagnets Co(2)TiZ (Z=Si, Ge, Sn): Ab initio calculations measurement of the electronic structure and transport properties
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    Lattice dynamics of YVO4 at high pressures
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    Crystal Structures and Thermodynamic Investigations of LiK(BH4)(2), KBH4, and NaBH4 from First-Principles Calculations
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  • 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).
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    Effects of Coulomb interaction on the electronic structure and lattice dynamics of the Mott insulator Fe_2SiO_4 spinel
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    Thermal Conductivity of MgO periclase from equilibrium first principles molucular dynamics
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    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
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  • 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).
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    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).
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    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
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    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).
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    Crystal structure, hydrogen bonds, and lattice dynamics in kanemite from first-principles calculations
    Phys.Rev. B79, 134105 (2009).
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    Collagen and component polypeptides: Low frequency and amide vibrations
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    Vibrational spectra of crystalline formic and acetic isotopologues by inelastic neutron scattering and numerical simulations
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    All-Electron LCAO Calculations of the LiF Crystal Phonon Spectrum: Influence of the Basis Set, the Exchange-Correlation Functional, and the Supercell Size
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    First-principles study of elastic and phonon properties of the heavy fermion compound CeMg
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    A first-principle study of the structural and lattice dynamical properties of CaX (X=S, Se, and Te)
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    A first-principles study on the structural, elastic, vibrational, and thermodynamical properties of BaX (X = S, Se, and Te)
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    Density functional theory studies of the structural, electronic, and phonon properties of Li2O and Li2CO3: Application to CO2 capture reaction
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    First-principles prediction of low-energy structures for AlH3
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    Structural stability and decomposition of Mg(BH4)(2) isomorphs-an ab initio free energy study
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  • 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).
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    Lattice dynamics to trigger low temperature oxygen mobility in solid oxide ion conductors
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    The structural, thermodynamical, elastic, and vibrational properties of LaBi
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    Structure and stability of Cd2Nb2O7 and Cd2Ta2O7 explored by ab initio calculations
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    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).


  • 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).


  • 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).


  • 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).


  • 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).


  • 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).


  • 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).


  • 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 ).


  • 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).


  • 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)