First-principles investigation of symmetric and antisymmetric exchange interactions of SrCu2(BO3)(2) / Mazurenko V. V.,Skornyakov S. L.,Anisimov V. I.,Mila F. // PHYSICAL REVIEW B. - 2008. - V. 78, l. 19.

ISSN/EISSN:

1098-0121 / нет данных

Type:

Article

Abstract:

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.

Author keywords:

ab initio calculations; band structure; copper compounds; exchange interactions (electron); Green's function methods; localised states; strontium compounds GROUND-STATE; DENSITY; SYSTEM; MODEL

DOI:

10.1103/PhysRevB.78.195110

Web of Science ID:

ISI:000262607800034

Соавторы в МНС:

Другие поля

Поле	Значение
Month	NOV
Publisher	AMER PHYSICAL SOC
Address	ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
Language	English
Article-Number	195110
Keywords-Plus	GROUND-STATE; DENSITY; SYSTEM; MODEL
Research-Areas	Physics
Web-of-Science-Categories	Physics, Condensed Matter
ResearcherID-Numbers	Skornyakov, Sergey/K-8132-2013 Anisimov, Vladimir/K-1235-2013 Mazurenko, Vladimir/P-9241-2017 Mazurenko, Vladimir/E-7694-2011
ORCID-Numbers	Skornyakov, Sergey/0000-0001-8024-0917 Anisimov, Vladimir/0000-0002-1087-1956 Mila, Frederic/0000-0003-4306-7996
Funding-Acknowledgement	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
Funding-Text	We would like to thank O. CEpas, A. GellE, F. Lechermann, A. I. Lichtenstein, S. Miyahara, A. O. Shorikov, M. Sigrist, M. Takigawa, and M. Troyer for helpful discussions and S. V. Streltsov for his assistance with LDA calculations. The hospitality of the Institute of Theoretical Physics of EPFL is gratefully acknowledged. This work is supported by INTAS Young Scientist Foundation Program through Grant No. 04-83-3230, Netherlands Organization for Scientific Research through Grant No. NWO 047.016.005, Russian Foundation for Basic Research under Grants No. RFFI 07-0200041 and No. RFFI 06-02-81017, the grant program of President of Russian Federation through Grant No. MK1041.2007.2, and the grant program of Russian Federation President fund of scientific school support through Grant No. 1941.2008.2. The calculations have been performed by the computer cluster of ``University Center of Parallel Computing{''} of USTU-UPI. We also acknowledge the financial support of the Swiss National Fund and of MaNEP.
Number-of-Cited-References	23
Usage-Count-Since-2013	12
Journal-ISO	Phys. Rev. B
Doc-Delivery-Number	396RC