Thickness-dependent magnetic order and phase transition in V5S8

doi:10.1088/1674-1056/ab8db1

Abstract V₅S₈ is an ideal candidate to explore the magnetism at the two-dimensional (2D) limit. A recent experiment has shown that the V₅S₈ thin films exhibit an antiferromagnetic (AFM) to ferromagnetic (FM) phase transition with reducing thickness. Here, for the first time, using density functional theory calculations, we report the antiferromagnetic order of bulk V₅S₈, which is consistent with the previous experiments. The specific antiferromagnetic order is reproduced when U_eff = 2 eV is applied on the intercalated vanadium atoms within LDA. We find that the origin of the magnetic ordering is from superexchange interaction. We also investigate the thickness-dependent magnetic order in V₅S₈ thin films. It is found that there is an antiferromagnetic to ferromagnetic phase transition when V₅S₈ is thinned down to 2.2 nm. The main magnetic moments of the antiferromagnetic and ferromagnetic states of the thin films are located on the interlayered vanadium atoms, which is the same as that in the bulk. Meanwhile, the strain in the thin films also influences the AFM-FM phase transition. Our results not only reveal the magnetic order and origin in bulk V₅S₈ and thin films, but also provide a set of parameters which can be used in future calculations.

Keywords: V₅S₈ superexchange interaction AFM-FM phase transition

Received: 06 April 2020
Revised: 24 April 2020
Accepted manuscript online:

PACS:	75.50.Ee	(Antiferromagnetics)
	75.30.Et	(Exchange and superexchange interactions)
	73.43.Nq	(Quantum phase transitions)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 51922011 and 61888102), the National Key Research & Development Project of China (Grant Nos. 2016YFA0202300 and 2019YFA0308500), and the Strategic Priority Research Program of Chinese Academy of Sciences (Grant Nos. XDB30000000 and XDB28000000). A portion of the research was performed in CAS Key Laboratory of Vacuum Physics.

Corresponding Authors: Shi-Xuan Du
E-mail: sxdu@iphy.ac.cn

Cite this article:

Rui-Zi Zhang(张瑞梓), Yu-Yang Zhang(张余洋), Shi-Xuan Du(杜世萱) Thickness-dependent magnetic order and phase transition in V₅S₈ 2020 Chin. Phys. B 29 077504

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Thickness-dependent magnetic order and phase transition in V₅S₈