Correlated band theory of spin and orbital contributions to Dzyaloshinskii-Moriya interactions / Katsnelson M. I.,Kvashnin Y. O.,Mazurenko V. V.,Lichtenstein A. I. // PHYSICAL REVIEW B. - 2010. - V. 82, l. 10.

ISSN/EISSN:
1098-0121 / нет данных
Type:
Article
Abstract:
A distinct approach for calculations of Dzyaloshinskii-Moriya interactions in molecules and crystals is proposed. It is based on the exact perturbation expansion of the total energy of weak ferromagnets in the canting angle with the only assumption of local Hubbard-type interactions. This scheme leads to a simple and transparent analytical expression for the Dzyaloshinskii-Moriya vector with a natural separation into spin and orbital contributions. The main problem was transferred to calculations of effective tight-binding parameters in the properly chosen basis including the spin-orbit coupling. Test calculations for La(2)CuO(4) give the value of the canting angle in agreement with experimental data.
Author keywords:
MEAN-FIELD THEORY; EXCHANGE INTERACTIONS; ELECTRONIC-STRUCTURE; 1ST-PRINCIPLES CALCULATIONS; WEAK FERROMAGNETISM; LA2CUO4; SYSTEMS; MAGNETISM; METALS; ORDER
DOI:
10.1103/PhysRevB.82.100403
Web of Science ID:
ISI:000281486100002
Соавторы в МНС:
Другие поля
Поле Значение
Month SEP 2
Publisher AMER PHYSICAL SOC
Address ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
Language English
Article-Number 100403
Keywords-Plus MEAN-FIELD THEORY; EXCHANGE INTERACTIONS; ELECTRONIC-STRUCTURE; 1ST-PRINCIPLES CALCULATIONS; WEAK FERROMAGNETISM; LA2CUO4; SYSTEMS; MAGNETISM; METALS; ORDER
Research-Areas Physics
Web-of-Science-Categories Physics, Condensed Matter
ResearcherID-Numbers Mazurenko, Vladimir/E-7694-2011 Lichtenstein, Alexander/K-8730-2012 Katsnelson, Mikhail/D-4359-2012 Mazurenko, Vladimir/P-9241-2017
ORCID-Numbers Lichtenstein, Alexander/0000-0003-0152-7122
Funding-Acknowledgement Scientific program ``Development of scientific potential of universities{''}; Russian Federal Agency of Science and Innovation {[}02.740.11.0217]; Russian Federation {[}MK-1162.2009.2]; Stichting voor Fundamenteel Onderzoek der Materie (FOM), the Netherlands; {[}2.1.1/779]; {[}SFB-668 (A3)]
Funding-Text We acknowledge helpful discussions with S. Blugel. This work is supported by the scientific program ``Development of scientific potential of universities{''} under Project No. 2.1.1/779, by the scientific program of the Russian Federal Agency of Science and Innovation under Project No. 02.740.11.0217, the grant program of President of Russian Federation under Project No. MK-1162.2009.2, by Stichting voor Fundamenteel Onderzoek der Materie (FOM), the Netherlands, and by SFB-668 (A3), Germany.
Number-of-Cited-References 41
Usage-Count-Last-180-days 1
Usage-Count-Since-2013 13
Journal-ISO Phys. Rev. B
Doc-Delivery-Number 645SK