Electronic origin of the spin-phonon coupling effect in transition-metal perovskites
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Journal ArticleDate
2017-08-11Author
Wang, HHe, L
Jiang, H
Steele, C
Wu, X
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http://hdl.handle.net/20.500.12613/5685
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10.1103/PhysRevB.96.075121Abstract
© 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.Citation to related work
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http://dx.doi.org/10.34944/dspace/5667