By applying 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.
@article{arxiv.1612.03436,
title = {Electronic origin of spin-phonon coupling effect in transition-metal perovskites},
author = {Hongwei Wang and Lixin He and Hong Jiang and Cameron Steele and Xifan Wu},
journal= {arXiv preprint arXiv:1612.03436},
year = {2017}
}