Electronic origin of the spin-phonon coupling effect in transition-metal perovskites

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.