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

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 expl...

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Bibliographic Details
Published in:arXiv.org 2008-04
Main Authors: Mazurenko, V V, Skornyakov, S L, Anisimov, V I, Mila, F
Format: Article
Language:English
Subjects:
Dimers
Electronic structure
Exchanging
First principles
Green's functions
Integrals
Magnetic properties
Online Access:Get full text
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Summary: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.
ISSN:2331-8422
DOI:10.48550/arxiv.0804.4771