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Electronic origin of the spin-phonon coupling effect in transition-metal perovskites
Wang, H He, L Jiang, H Steele, C Wu, X
Wang, H
He, L
Jiang, H
Steele, C
Wu, X
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Journal Article
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2017-08-11
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10.1103/PhysRevB.96.075121
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© 2017 American Physical Society. By applying the Wannier-based extended Kugel-Khomskii model, we carry out first-principles calculations and electronic structure analysis to understand the spin-phonon coupling effect in transition-metal perovskites. We demonstrate the successful application of our approach to SrMnO3 and BiFeO3. We show that both the electron orbitals under crystal-field splitting and the electronic configuration should be taken into account in order to understand the large variances of spin-phonon coupling effects among various phonon modes as well as in different materials.
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Physical Review B
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