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:
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