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Theoretical Modeling of High Spin to Low Spin Transition and Structural Stability Under Pressure in CaFeO3

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Заглавие Theoretical Modeling of High Spin to Low Spin Transition and Structural Stability Under Pressure in CaFeO3
 
Автор Shorikov, A. O.
 
Описание Evolution of magnetic and spectral properties and structure stability of CaFeO3 are investigated in frames of the GGA + U method. It is shown that the GGA + U method is able to reproduce the transition from high spin to low spin under pressure obtained experimentally. At ambient pressure monoclinic structure has lower energy which agrees with experiment. Full structural relaxation shows that orthorhombic structure in unstable above 30 GPa and undergoes a distortion toward monoclinic structure. © 2022, The Author(s).
 
Дата 2024-04-08T11:06:00Z
2024-04-08T11:06:00Z
2022
 
Тип Article
Journal article (info:eu-repo/semantics/article)
Published version (info:eu-repo/semantics/publishedVersion)
 
Идентификатор Shorikov, AO 2022, 'Theoretical Modeling of High Spin to Low Spin Transition and Structural Stability Under Pressure in CaFeO3', JETP Letters, Том. 116, № 9, стр. 634-637. https://doi.org/10.1134/S0021364022601993
Shorikov, A. O. (2022). Theoretical Modeling of High Spin to Low Spin Transition and Structural Stability Under Pressure in CaFeO3. JETP Letters, 116(9), 634-637. https://doi.org/10.1134/S0021364022601993
0021-3640
Final
All Open Access; Hybrid Gold Open Access
https://link.springer.com/content/pdf/10.1134/S0021364022601993.pdf
https://link.springer.com/content/pdf/10.1134/S0021364022601993.pdf
http://elar.urfu.ru/handle/10995/131250
52025743
10.1134/S0021364022601993
85140591669
000871841700003
 
Язык en
 
Права Open access (info:eu-repo/semantics/openAccess)
cc-by
https://creativecommons.org/licenses/by/4.0/
 
Формат application/pdf
 
Издатель Pleiades Publishing
 
Источник JETP Letters
JETP Letters