Predicting the spin-lattice order of frustrated systems from first principles
Open Access
- 27 December 2011
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 84 (22), 224429
- https://doi.org/10.1103/physrevb.84.224429
Abstract
A novel general method of describing the spin-lattice interactions in magnetic solids is proposed in terms of first-principles calculations. The spin exchange and Dzyaloshinskii-Moriya interactions, as well as their derivatives with respect to atomic displacements, can be evaluated efficiently on the basis of density-functional calculations for four ordered spin states. By taking into consideration the spin-spin interactions, the phonons, and the coupling between them, we show that the ground-state structure of a representative spin-frustrated spinel, MgCrO, is tetragonally distorted, in agreement with experiments. However, our calculations find the lowest energy for the collinear spin ground state, in contrast to previously suggested noncollinear models.
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Funding Information
- U.S. Department of Energy
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