Wannier functions and exchange integrals: The example of LiCu2O2 / Mazurenko V. V.,Skornyakov S. L.,Kozhevnikov A. V.,Mila F.,Anisimov V. I. // PHYSICAL REVIEW B. - 2007. - V. 75, l. 22.

ISSN/EISSN:

1098-0121 / нет данных

Type:

Article

Abstract:

Starting from a single band Hubbard model in the Wannier function basis, we revisit the problem of the ligand contribution to exchange and derive explicit formulas for the exchange integrals in metal oxide compounds in terms of atomic parameters that can be calculated with constrained LDA and LDA+U. The analysis is applied to the investigation of the isotropic exchange interactions of LiCu2O2, a compound where the Cu-O-Cu angle of the dominant exchange path is close to 90 degrees. Our results show that the magnetic moments are localized in Wannier orbitals which have strong contribution from oxygen atomic orbitals, leading to exchange integrals that considerably differ from the estimates based on kinetic exchange only. Using LSDA+U approach, we also perform a direct ab initio determination of the exchange integrals LiCu2O2. The results agree well with those obtained from the Wannier function approach, a clear indication that this modelization captures the essential physics of exchange. A comparison with experimental results is also included, with the conclusion that a very precise determination of the Wannier function is crucial to reach quantitative estimates.

Author keywords:

ELECTRONIC-STRUCTURE; ORBITALS; DENSITY

DOI:

10.1103/PhysRevB.224408

Web of Science ID:

ISI:000247624800055

Соавторы в МНС:

Другие поля

Поле	Значение
Month	JUN
Publisher	AMERICAN PHYSICAL SOC
Address	ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
Language	English
Article-Number	224408
Keywords-Plus	ELECTRONIC-STRUCTURE; ORBITALS; DENSITY
Research-Areas	Physics
Web-of-Science-Categories	Physics, Condensed Matter
ResearcherID-Numbers	Mazurenko, Vladimir/E-7694-2011 Anisimov, Vladimir/K-1235-2013 Skornyakov, Sergey/K-8132-2013 Mazurenko, Vladimir/P-9241-2017
ORCID-Numbers	Anisimov, Vladimir/0000-0002-1087-1956 Skornyakov, Sergey/0000-0001-8024-0917 Mila, Frederic/0000-0003-4306-7996
Number-of-Cited-References	23
Usage-Count-Since-2013	8
Journal-ISO	Phys. Rev. B
Doc-Delivery-Number	184EV