Theoretical Modeling of High Spin to Low Spin Transition and Structural Stability Under Pressure in CaFeO3
نویسندگان
چکیده
Evolution of magnetic and spectral properties structure stability CaFeO 3 are investigated in frames the GGA + U method. It is shown that method able to reproduce transition from high spin low under pressure obtained experimentally. At ambient monoclinic has lower energy which agrees with experiment. Full structural relaxation shows orthorhombic unstable above 30 GPa undergoes a distortion toward structure.
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ژورنال
عنوان ژورنال: Jetp Letters
سال: 2022
ISSN: ['1090-6487', '0021-3640']
DOI: https://doi.org/10.1134/s0021364022601993