About: Vibrational properties and the stability of the KCuF3 phases

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	We report theoretical investigations of the lattice dynamics of KCuF3. Our calculations are based on the generalized gradient approximation and parametrization of Perdew–Burke–Ernzerhof to the density functional theory corrected for on-site Coulomb interaction (GGA C U). Vibrations of the KCuF3 lattice are studied within the harmonic approximation. Energetic stability of tetragonal and orthorhombic polymorphic structures of KCuF3 is analyzed. Our results show that the orthorhombic polymorph is energetically not preferred. The Raman and infrared-active phonon modes in two distinct tetragonal polymorphs of KCuF3 are discussed with respect to the available experimental data. A detailed examination of the phonon densities of states in both tetragonal polymorphic structures of KCuF3 is provided together with discussion on similarities and differences between the vibrational dynamics of two distinct tetragonal lattices of the KCuF3 system. We report theoretical investigations of the lattice dynamics of KCuF3. Our calculations are based on the generalized gradient approximation and parametrization of Perdew–Burke–Ernzerhof to the density functional theory corrected for on-site Coulomb interaction (GGA C U). Vibrations of the KCuF3 lattice are studied within the harmonic approximation. Energetic stability of tetragonal and orthorhombic polymorphic structures of KCuF3 is analyzed. Our results show that the orthorhombic polymorph is energetically not preferred. The Raman and infrared-active phonon modes in two distinct tetragonal polymorphs of KCuF3 are discussed with respect to the available experimental data. A detailed examination of the phonon densities of states in both tetragonal polymorphic structures of KCuF3 is provided together with discussion on similarities and differences between the vibrational dynamics of two distinct tetragonal lattices of the KCuF3 system. (en)
Title	Vibrational properties and the stability of the KCuF3 phases Vibrational properties and the stability of the KCuF3 phases (en)
skos:prefLabel	Vibrational properties and the stability of the KCuF3 phases Vibrational properties and the stability of the KCuF3 phases (en)
skos:notation	RIV/61989100:27640/13:86088350!RIV14-MSM-27640___
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(ED1.1.00/02.0070), P(EE.2.3.20.0074)
http://linked.open...iv/cisloPeriodika	11
http://linked.open...vai/riv/dodaniDat	2014
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	Vysoká škola báňská - Technická univerzita Ostrava / Centrum nanotechnologií
http://linked.open...dnocenehoVysledku	114006
http://linked.open...ai/riv/idVysledku	RIV/61989100:27640/13:86088350
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	phases; KCuF3; stability; properties; Vibrational (en)
http://linked.open.../riv/klicoveSlovo	KCuF3 stability properties Vibrational phases
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[F29BAD1D4FD4]
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...vavai/riv/projekt	IT4Innovations Centre of Excellence Nanotechnology - the basis for international cooperation
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	25
http://linked.open...iv/tvurceVysledku	Legut, Dominik Wdowik, Urszula
issn	0953-8984
number of pages	7 (xsd:int)
http://localhost/t...ganizacniJednotka	27640

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