About: Ab initio lattice dynamics of MnO

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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. (en)
Title	Ab initio lattice dynamics of MnO Ab initio lattice dynamics of MnO (en)
skos:prefLabel	Ab initio lattice dynamics of MnO Ab initio lattice dynamics of MnO (en)
skos:notation	RIV/68081723:_____/09:00332783!RIV10-AV0-68081723
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(AV0Z20410507)
http://linked.open...iv/cisloPeriodika	27
http://linked.open...vai/riv/dodaniDat	2010
http://linked.open...aciTvurceVysledku	Legut, Dominik
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav fyziky materiálů AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	301683
http://linked.open...ai/riv/idVysledku	RIV/68081723:_____/09:00332783
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	lattice dynamics; MnO; ab initio (en)
http://linked.open.../riv/klicoveSlovo	lattice dynamics ab initio MnO
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[A9A757FFDDC2]
http://linked.open...i/riv/nazevZdroje	Journal of Physics-Condensed Matter
http://linked.open...in/vavai/riv/obor	BM
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...UplatneniVysledku	2009
http://linked.open...v/svazekPeriodika	21
http://linked.open...iv/tvurceVysledku	Legut, Dominik Wdowik, U.
http://linked.open...ain/vavai/riv/wos	000267219600006
http://linked.open...n/vavai/riv/zamer	Physical properties of advanced materials in relation to their microstructure and processing
issn	0953-8984
number of pages	6 (xsd:int)
is http://linked.open...avai/riv/vysledek of	Ab initio lattice dynamics of MnO Ab initio lattice dynamics of MnO Ab initio lattice dynamics of MnO Ab initio lattice dynamics of MnO

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