Publications
PHONON
Last update July 4, 2007
This is a list of publications where Phonon was cited and/or used:
2007
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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)
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U.D.Wdowik and K.Parlinski,
Lattice dynamics of CoO from first principles,br>
Phys.Rev. 75, 104306 (2007)
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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)
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J.Lazewski, J.Korecki, and K.Parlinski
Phonons of (100) and (110) iron surfaces from
first-Principles calculations
Phys.Rev. 75, 054303 (2007)
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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)
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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
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P.Piekarz, K.Parlinski, and A.M.Oles
Mechanism of the Verwey transition in magnetite
Phys.Rev.Lett. 97, 156402 (2006)
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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)
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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)
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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)
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J.S.Tse, T.Iitaka, and K.Parlinski
Vibrational properties and superconductivity in Ba24Si100
Europhys. Lett. 75, 153 (2006)
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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)
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M.Sternik, K.Parlinski, and J.Korecki
Fe_m/Au_n multilayers from first principles
Phys.Rev. B 74, 195405 (2006)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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G.J.Kearley, M.R.Johnson, and J.Tomkinson
Intermolecular interactions in solid benzene
J.Chem.Phys. 124, 044514 (2006)
2005
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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)
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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)
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W.A.Adeagbo, and P.Entel
Influence of dipole interactions on the lattice dynamics of crystalline ice
Phas.Trans. 78, 779 (2005)
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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)
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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)
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G.Wu, J.Zhou, and J.M.Dong
Raman modes of the deformed single-wall carbon nanotubes
Phys.Rev. B 72, 115411 (2005)
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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)
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D.Gora, and K.Parlinski
Ab initio calculation of Ni50-xFexTi50
J.Phys.Chem.Sol. 66, 1748 (2005)
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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)
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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)
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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)
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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)
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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: