Electronic origin of the spin-phonon coupling effect in transition-metal perovskites
Permanent link to this recordhttp://hdl.handle.net/20.500.12613/5685
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Abstract© 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 workAmerican Physical Society (APS)
Has partPhysical Review B
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