Covalency effects reflected in the magnetic form factor of low-dimensional cuprates / Mazurenko V. V.,Solovyev I. V.,Tsirlin A. A. // PHYSICAL REVIEW B. - 2015. - V. 92, l. 24.

ISSN/EISSN:

1098-0121 / 1550-235X

Type:

Article

Abstract:

We analyze the magnetic form factor of Cu2+ in low-dimensional quantum magnets by taking the metal-ligand hybridization into account explicitly. In this analysis, we use the form of magnetic Wannier orbitals, derived from first-principles calculations, and identify contributions of different atomic sites. We demonstrate that covalency of metal-ligand interactions has a strong effect on the magnetic form factor and must be taken into account in the evaluation of magnetic neutron scattering. The use of covalent form factors facilitates quantitative description of inelastic neutron-scattering data for BaCuSi2O6 that would not be possible when ionic form factors are used. We also propose easy-to-use approximations of the partial orbital contributions to the magnetic form factor in order to give microscopic explanation for the results obtained in previous first-principles studies.

Author keywords:

EXCHANGE INTERACTIONS; ELECTRONIC-STRUCTURE; CRYSTAL-STRUCTURE

DOI:

10.1103/PhysRevB.92.245113

Web of Science ID:

ISI:000366093200004

Соавторы в МНС:

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Другие поля

Поле	Значение
Month	DEC 9
Publisher	AMER PHYSICAL SOC
Address	ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
Language	English
Article-Number	245113
EISSN	1550-235X
Keywords-Plus	EXCHANGE INTERACTIONS; ELECTRONIC-STRUCTURE; CRYSTAL-STRUCTURE
Research-Areas	Physics
Web-of-Science-Categories	Physics, Condensed Matter
ResearcherID-Numbers	Tsirlin, Alexander/D-6648-2013 Mazurenko, Vladimir/P-9241-2017 Solovyev, Igor/B-1320-2010
ORCID-Numbers	Tsirlin, Alexander/0000-0001-6916-8256 Solovyev, Igor/0000-0002-2010-9877
Funding-Acknowledgement	Russian Science Foundation {[}14-12-00306]; Federal Ministry for Education of Research through the Sofja Kovalevskaya Award of Alexander von Humboldt Foundation
Funding-Text	We acknowledge fruitful communication with Frederic Mila, Frank Lechermann, and Vladimir Dmitrienko. The work of V.V.M. and I.V.S. is supported by the grant program of the Russian Science Foundation Grant No. 14-12-00306. A.A.T. acknowledges financial support by Federal Ministry for Education of Research through the Sofja Kovalevskaya Award of Alexander von Humboldt Foundation.
Number-of-Cited-References	38
Usage-Count-Last-180-days	1
Usage-Count-Since-2013	4
Journal-ISO	Phys. Rev. B
Doc-Delivery-Number	CY0JU