期刊
PHYSICAL REVIEW B
卷 78, 期 19, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.78.195110
关键词
ab initio calculations; band structure; copper compounds; exchange interactions (electron); Green's function methods; localised states; strontium compounds
资金
- INTAS Young Scientist Foundation [04-83-3230]
- Netherlands Organization for Scientific Research [NWO 047.016.005]
- Russian Foundation for Basic Research [RFFI 07-0200041, RFFI 06-02-81017]
- President of Russian Federation [MK1041.2007.2]
- Russian Federation President fund of scientific school [1941.2008.2]
- Swiss National Fund
- MaNEP
We report on a first-principles investigation of the electronic structure and of the magnetic properties of the quasi-two-dimensional Mott insulator SrCu2(BO3)(2). Based on the hopping integrals and Coulomb interactions calculated with local-density approximation and local spin density approximation taking into account the on-site Coulomb correlations (LSDA+U), we provide a microscopic explanation of the symmetric Heisenberg and antisymmetric Dzyaloshinskii-Moriya exchange integrals of SrCu2(BO3)(2). The intra-atomic exchange interaction of oxygen is shown to strongly contribute to the intradimer 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's function and total energies difference methods.
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