Predicting the spin-lattice order of frustrated systems from first principles
By Hongjun Xiang, E. Kan, Suhuai Wei, Myung-Hwan Whangbo, X. Gong. 2011
255 citations recorded by the source corpus.
A novel general method of describing the spin-lattice interactions in magnetic solids was 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, MgCr2 O4, 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 non-collinear models.
Subfields: Condensed Matter Physics, Electronic, Optical and Magnetic Materials
View Paper: https://www.semanticscholar.org/paper/3feed90d9918700e8af76629a4f0af48991427d4
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In Condensed Matter Physics
In Electronic, Optical and Magnetic Materials
Citations in the corpus
- Interplay between Kitaev interaction and single ion anisotropy in ferromagnetic CrI3 and CrGeTe3 monolayers (2018, methodology): “All magnetic parameters are calculated using the four-state energy mapping method (see Section 3 of Supplementary Discussion for details).(17,18) The Hellman–Feynman forces are taken to be converged when they become smaller than 0.”
- Multiferroic materials and magnetoelectric physics: symmetry, entanglement, excitation, and topology (2015, methodology): “Xiang developed an efficient four-state scheme to extract the exchanges and Dzyaloshinskii-Moriya interactions, as well as their derivatives with respect to atomic displacements on the basis of density functional calculations, so that these spin models can be used for quantitative predictions on var”