First-principles calculations reveal large zone-center spin-phonon coupling and magnetically-driven phonon anisotropy in cubic perovskites SrMO3 (M=V,Cr,Mn,Fe,Co). In particular, the frequency and splitting of the polar Slater mode is found to depend strongly upon magnetic ordering. The coupling is parameterized in a crystal-structure-dependent Heisenberg model, and its main features seen to arise from the Goodenough-Kanamori rules. This coupling can be expected to produce distinct low-energy alternative phases, resulting in a rich variety of coupled magnetic, structural, and electronic phase transitions driven by temperature, stress, electric field, and cation substitution.
|Original language||English (US)|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - Sep 23 2011|
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics