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Statements

Subject Item
n2:RIV%2F68081723%3A_____%2F09%3A00332783%21RIV10-AV0-68081723
rdf:type
skos:Concept n16:Vysledek
dcterms:description
Vibrational dynamics of the MnO lattice has been studied using density functional theory combined with the direct method. Ab initio calculated Hellmann–Feynman forces were used to obtain density of states and the dispersion relations of phonons in the MnO crystal. Corrections for the local Coulomb interactions were applied. The Hubbard energies were varied from 1 to 7.9 eV. Increased Hubbard terms give a significant increase in the on-site force constants of cations, while the force constants on anions are affected indirectly. The density of phonon states and the dispersion curves are shifted to higher frequencies with the increasing Hubbard energies. The on-site Coulomb interactions influence mainly the optical phonon vibrations. The higher Hubbard terms lower the mean-squared vibrations of both cations and anions. The lattice contribution to the heat capacity experiences mall changes upon variation of Coulomb repulsion. Results of the calculations are compared to the existing experimental data. Vibrational dynamics of the MnO lattice has been studied using density functional theory combined with the direct method. Ab initio calculated Hellmann–Feynman forces were used to obtain density of states and the dispersion relations of phonons in the MnO crystal. Corrections for the local Coulomb interactions were applied. The Hubbard energies were varied from 1 to 7.9 eV. Increased Hubbard terms give a significant increase in the on-site force constants of cations, while the force constants on anions are affected indirectly. The density of phonon states and the dispersion curves are shifted to higher frequencies with the increasing Hubbard energies. The on-site Coulomb interactions influence mainly the optical phonon vibrations. The higher Hubbard terms lower the mean-squared vibrations of both cations and anions. The lattice contribution to the heat capacity experiences mall changes upon variation of Coulomb repulsion. Results of the calculations are compared to the existing experimental data.
dcterms:title
Ab initio lattice dynamics of MnO Ab initio lattice dynamics of MnO
skos:prefLabel
Ab initio lattice dynamics of MnO Ab initio lattice dynamics of MnO
skos:notation
RIV/68081723:_____/09:00332783!RIV10-AV0-68081723
n3:aktivita
n15:Z
n3:aktivity
Z(AV0Z20410507)
n3:cisloPeriodika
27
n3:dodaniDat
n8:2010
n3:domaciTvurceVysledku
n12:4588924
n3:druhVysledku
n10:J
n3:duvernostUdaju
n13:S
n3:entitaPredkladatele
n11:predkladatel
n3:idSjednocenehoVysledku
301683
n3:idVysledku
RIV/68081723:_____/09:00332783
n3:jazykVysledku
n14:eng
n3:klicovaSlova
lattice dynamics; MnO; ab initio
n3:klicoveSlovo
n4:MnO n4:lattice%20dynamics n4:ab%20initio
n3:kodStatuVydavatele
GB - Spojené království Velké Británie a Severního Irska
n3:kontrolniKodProRIV
[A9A757FFDDC2]
n3:nazevZdroje
Journal of Physics-Condensed Matter
n3:obor
n17:BM
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
2
n3:rokUplatneniVysledku
n8:2009
n3:svazekPeriodika
21
n3:tvurceVysledku
Wdowik, U. Legut, Dominik
n3:wos
000267219600006
n3:zamer
n5:AV0Z20410507
s:issn
0953-8984
s:numberOfPages
6