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research article

Ab initio theory of magnetism in two-dimensional 1T-TaS2

Pasquier, Diego  
•
Yazyev, Oleg, V  
February 11, 2022
Physical Review B

We investigate, using a first-principles density functional methodology, the nature of magnetism in monolayer 1T phase of tantalum disulfide (1T-TaS2). Magnetism in the insulating phase of TaS2 is a longstanding puzzle and has led to a variety of theoretical proposals including notably the realization of a two-dimensional quantum-spin-liquid (QSL) phase. By means of noncollinear spin calculations, we derive ab initio spin Hamiltonians including two-spin bilinear Heisenberg exchange as well as biquadratic and four-spin ring-exchange couplings, the latter being relevant for the stabilization of putative QSL states. We find that both quadratic and quartic interactions are consistently ferromagnetic for all the functionals considered. Relativistic calculations predict substantial magnetocrystalline anisotropy. Altogether, our results suggest that this material may realize an easyplane XXZ quantum ferromagnet with large anisotropy.

  • Details
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Type
research article
DOI
10.1103/PhysRevB.105.L081106
Web of Science ID

WOS:000761168100002

Author(s)
Pasquier, Diego  
•
Yazyev, Oleg, V  
Date Issued

2022-02-11

Publisher

AMER PHYSICAL SOC

Published in
Physical Review B
Volume

105

Issue

8

Article Number

L081106

Subjects

Materials Science, Multidisciplinary

•

Physics, Applied

•

Physics, Condensed Matter

•

Materials Science

•

Physics

•

superconductivity

•

transition

•

wave

•

ferromagnetism

•

exchange

•

behavior

•

model

•

pure

Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
C3MP  
Available on Infoscience
March 14, 2022
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/186268
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