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

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

2008-04-30

arxiv.org/abs/0804.4771v1

Phys. Rev. B 78, 195110 (2008)

Physics

Condensed Matter

Strongly Correlated Electrons

8 pages, 9 figures

Scientific paper

10.1103/PhysRevB.78.195110

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.

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