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arXiv · 1612.03436

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

Hongwei Wang·Lixin He·Hong Jiang·Cameron Steele·Xifan Wu
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Abstract

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 SrMnO$_3$ and BiFeO$_3$. 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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Hongwei Wang, Lixin He, Hong Jiang, Cameron Steele, Xifan Wu. 2016-12-11. Electronic origin of spin-phonon coupling effect in transition-metal perovskites. https://doi.org/10.1103/physrevb.96.075121

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