Electronic structure of RMn2Si2 (R = Y, La) intermetallics: DFT and XPS studies / Korotin Dmitry M.,Rosenfeld E. V.,Mushnikov N. V.,Gerasimov E. G.,Zhidkov I. S.,Kukharenko A. I.,Finkelstein L. D.,Cholakh S. O.,Kurmaev E. Z. // JOURNAL OF ALLOYS AND COMPOUNDS. - 2017. - V. 695, l. . - P. 1663-1671.

ISSN/EISSN:

0925-8388 / 1873-4669

Type:

Article

Abstract:

The first-principles density functional theory (DFT) calculations of layered RMn2Si2 (R = Y, La) intermetallic compounds with Mn-adjacent layers separated by two Si non-magnetic layers and between them - R-layer (the ThCr2Si2-type structure), are presented. The analysis of the partial and total densities of states (DOS) of both compounds (YMn2Si2 and LaMn2Si2) demonstrates their metallic and magnetic character as well. The noncollinear magnetic ordering with canted moments is found in LaMn2Si2 with moments of 2.99 mu(B) and 0.02 mu(B) for the Mn and the La ions, respectively. In YMn2Si2 the Mn moments form the collinear antiferromagnetic order, and the Y ions are nonmagnetic. Calculated charge density distribution within the cell of RMn2Si2 indicates a covalent bonding between the Mn- and Si-layers of the compound and ionic type of bonding for R ions. It is found that hybridization of the Mn 3d-states with Si 3p-states induces a slight magnetization of Si ions for both compounds. In LaMn2Si2, as compared with YMn2Si2, the Mn-Si and Mn-R hybridization is weakened as a result of crystal lattice expansion, orbital momentum appearance and spin-orbit interaction influence. Therefore, the Mn d(3z2-r2) and d(x2-y2) states can participate in the Mn-Mn intra-and interplane interactions, which is likely the reason of formation of the canted magnetic structure. The results of DFT calculations are in agreement with specially performed XPS measurements of YMn2Si2 and LaMn2Si2. (C) 2016 Elsevier B.V. All rights reserved.

Author keywords:

Intermetallics; Magnetically ordered materials; Electronic properties; Computer simulations; X-ray and gamma-ray spectroscopies MAGNETIC PHASE-TRANSITIONS; NEUTRON-DIFFRACTION; AB-INITIO; CA; ND

DOI:

10.1016/j.jallcom.2016.10.314

Web of Science ID:

ISI:000391817600209

Соавторы в МНС:

Другие поля

Поле	Значение
Month	FEB 25
Publisher	ELSEVIER SCIENCE SA
Address	PO BOX 564, 1001 LAUSANNE, SWITZERLAND
Language	English
EISSN	1873-4669
Keywords-Plus	MAGNETIC PHASE-TRANSITIONS; NEUTRON-DIFFRACTION; AB-INITIO; CA; ND
Research-Areas	Chemistry; Materials Science; Metallurgy \& Metallurgical Engineering
Web-of-Science-Categories	Chemistry, Physical; Materials Science, Multidisciplinary; Metallurgy \& Metallurgical Engineering
Author-Email	dmitry@korotin.name
ResearcherID-Numbers	Zhidkov, Ivan/L-3543-2013 Gerasimov, Evgeny/J-3599-2013
ORCID-Numbers	Zhidkov, Ivan/0000-0001-8727-4730 Gerasimov, Evgeny/0000-0002-1975-705X Korotin, Dmitry/0000-0002-4070-2045
Funding-Acknowledgement	Russian Science Foundation {[}15-12-10015]; Act 211 of the Government of the Russian Federation {[}02.A03.21.0006]
Funding-Text	This work was supported by Russian Science Foundation (Project 15-12-10015). XPS measurements were supported by the Act 211 of the Government of the Russian Federation (Agreement No. 02.A03.21.0006). D.K. is grateful to S.V. Streltsov for valuable discussions.
Number-of-Cited-References	17
Usage-Count-Last-180-days	3
Usage-Count-Since-2013	21
Journal-ISO	J. Alloy. Compd.
Doc-Delivery-Number	EH5MQ