Calculation of exchange constants of the Heisenberg model in plane-wave-based methods using the Green's function approach / Korotin Dm. M.,Mazurenko V. V.,Anisimov V. I.,Streltsov S. V. // PHYSICAL REVIEW B. - 2015. - V. 91, l. 22.

ISSN/EISSN:

2469-9950 / 2469-9969

Type:

Article

Abstract:

An approach to compute exchange parameters of the Heisenberg model in plane-wave-based methods is presented. This calculation scheme is based on the Green's function method and Wannier function projection technique. It was implemented in the framework of the pseudopotential method and tested on such materials as NiO, FeO, Li2MnO3, and KCuF3. The obtained exchange constants are in a good agreement with both the total energy calculations and experimental estimations for NiO and KCuF3. In the case of FeO our calculations explain the pressure dependence of the Neel temperature. Li2MnO3 turns out to be a Slater insulator with antiferromagnetic nearest-neighbor exchange defined by the spin splitting. The proposed approach provides a unique way to analyze magnetic interactions, since it allows one to calculate orbital contributions to the total exchange coupling and study the mechanism of the exchange coupling.

Author keywords:

ANTI-FERROMAGNET KCUF3; 1ST-PRINCIPLES CALCULATIONS; ELECTRONIC-STRUCTURE; CORRELATED SYSTEMS; NEUTRON-SCATTERING; WANNIER-FUNCTIONS; HIGH-PRESSURE; ENERGY; NIO; SPECTROSCOPY

DOI:

10.1103/PhysRevB.91.224405

Web of Science ID:

ISI:000355619400002

Соавторы в МНС:

Другие поля

Поле	Значение
Month	JUN 4
Publisher	AMER PHYSICAL SOC
Address	ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
Language	English
Article-Number	224405
EISSN	2469-9969
Keywords-Plus	ANTI-FERROMAGNET KCUF3; 1ST-PRINCIPLES CALCULATIONS; ELECTRONIC-STRUCTURE; CORRELATED SYSTEMS; NEUTRON-SCATTERING; WANNIER-FUNCTIONS; HIGH-PRESSURE; ENERGY; NIO; SPECTROSCOPY
Research-Areas	Physics
Web-of-Science-Categories	Physics, Condensed Matter
Author-Email	dmitry@korotin.name streltsov@imp.uran.ru
ResearcherID-Numbers	Streltsov, Sergey/A-6674-2012 Mazurenko, Vladimir/P-9241-2017 Streltsov, Sergey/A-8293-2016 Korotin, Dmitry/I-6833-2013 Anisimov, Vladimir/K-1235-2013
ORCID-Numbers	Streltsov, Sergey/0000-0002-2823-1754 Korotin, Dmitry/0000-0002-4070-2045 Anisimov, Vladimir/0000-0002-1087-1956
Funding-Acknowledgement	Russian Scientific Foundation {[}14-22-00004]
Funding-Text	We thank A. V. Lukoyanov and A. Pitman for valuable comments and J.-G. Park for the communications about layer A2BO3 compounds. The present work was supported by a grant from the Russian Scientific Foundation (Project No. 14-22-00004).
Number-of-Cited-References	61
Usage-Count-Since-2013	14
Journal-ISO	Phys. Rev. B
Doc-Delivery-Number	CJ6QW