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| VOLUME 116 (2022) | ISSUE 9 | PAGE 614 |
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Theoretical modeling of high spin to low spin transition and structural stability under pressure in CaFeO3
A. O. Shorikov
M. N. Mikheev Institute of Metal Physics of Ural Branch of the Russian Academy of Sciences, 620108 Yekaterinburg, Russia Department of Theoretical Physics and Applied Mathematics, Ural Federal University, 620002 Yekaterinburg, Russia
Abstract
Evolution of magnetic and spectral properties and structure stability of CaFeO3 were investigated in frames of the GGA + U method. It was 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. |