Vibrational properties and the stability of the KCuF3 phases
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F13%3A86088350" target="_blank" >RIV/61989100:27740/13:86088350 - isvavai.cz</a>
Alternative codes found
RIV/61989100:27640/13:86088350
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Vibrational properties and the stability of the KCuF3 phases
Original language 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.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BM - Solid-state physics and magnetism
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physics. Condensed Matter
ISSN
0953-8984
e-ISSN
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Volume of the periodical
25
Issue of the periodical within the volume
11
Country of publishing house
GB - UNITED KINGDOM
Number of pages
7
Pages from-to
115404-115410
UT code for WoS article
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EID of the result in the Scopus database
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