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research article

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

Mazurenko, V. V.
•
Skornyakov, S. L.
•
Anisimov, V. I.
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2008
Physical Review B

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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Type
research article
DOI
10.1103/PhysRevB.78.195110
Web of Science ID

WOS:000262607800034

Author(s)
Mazurenko, V. V.
Skornyakov, S. L.
Anisimov, V. I.
Mila, F.  
Date Issued

2008

Published in
Physical Review B
Volume

78

Article Number

195110

Subjects

ab initio calculations

•

band structure

•

copper compounds

•

exchange interactions (electron)

•

Green's function methods

•

localised states

•

strontium compounds

•

Ground-State

•

Density

•

System

•

Model

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CTMC  
Available on Infoscience
November 30, 2010
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/60707
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