First-principles investigation of symmetric and antisymmetric exchange interactions of SrCu$_{2}$(BO$_{3}$)$_{2}$

V. V. Mazurenko; S. L. Skornyakov; V. I. Anisimov; F. Mila

doi:10.1103/PhysRevB.78.195110

paper

First-principles investigation of symmetric and antisymmetric exchange interactions of SrCu $_{2}$ (BO $_{3}$ ) $_{2}$

arXiv:0804.4771 · doi:10.1103/PhysRevB.78.195110

Abstract

We report on a first-principles investigation of the electronic structure and of the magnetic properties of the quasi-two-dimensional Mott insulator SrCu $_{2}$ (BO $_{3}$ ) $_{2}$ . Based on the hopping integrals and Coulomb interactions calculated with LDA and LSDA+U, we provide a microscopic explanation of the symmetric Heisenberg and antisymmetric Dzyaloshinskii-Moriya exchange integrals of SrCu $_{2}$ (BO $_{3}$ ) $_{2}$ . The intra-atomic exchange interaction of oxygen is shown to strongly contribute to the intra-dimer isotropic exchange. The results are in good agreement with those derived from experimental data, both regarding the orientation of the Dzyaloshinskii-Moriya vectors and the magnitude of all exchange integrals. The microscopic analysis is confirmed by the results of Green function's and total energies difference methods.

8 pages, 9 figures

First-principles investigation of symmetric and antisymmetric exchange interactions of SrCu $_{2}$ (BO $_{3}$ ) $_{2}$

Abstract

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Cited by in corpus (21)

First-principles investigation of symmetric and antisymmetric exchange interactions of SrCu2​(BO3​)2​

Abstract

References in corpus (2)

Cited by in corpus (21)

First-principles investigation of symmetric and antisymmetric exchange interactions of SrCu $_{2}$ (BO $_{3}$ ) $_{2}$