Publications

PHONON

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,br> 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)

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)
• 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)

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).

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).
  

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).

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).

See:

• Return to PHONON Software