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

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.

arXiv comment5 pages, 1 figure

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Cited by in corpus (1)

• Evidence for two spin-glass transitions with magnetoelastic and magnetoelectric couplings in the multiferroic (Bi${}_{1-x}$Ba${}_x$)(Fe${}_{1-x}$Ti${}_x$)O${}_3$ system