$\text{Ab initio}$ theory of magnetism in two-dimensional $1T$-TaS${}_2$

Abstract

We investigate, using a first-principles density-functional methodology, the nature of magnetism in monolayer $1T$-phase of tantalum disulfide ($1T$-TaS${}_2$ ). Magnetism in the insulating phase of TaS${}_2$ is a longstanding puzzle and has led to a variety of theoretical proposals including notably the realization of a two-dimensional quantum-spin-liquid phase. By means of non-collinear spin calculations, we derive $\text{ab initio}$ spin Hamiltonians including two-spin bilinear Heisenberg exchange, as well as biquadratic and four-spin ring-exchange couplings. 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 easy-plane XXZ quantum ferromagnet with large anisotropy.

arXiv comment6 pages, 4 figures

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• Nonconventional screening of Coulomb interaction in two-dimensional semiconductors and metals: A comprehensive cRPA study of MX2 (M=Mo, W, Nb, Ta; X=S, Se, Te)
• Spin-orbit and exchange proximity couplings in graphene/1T-TaS${}_2$ heterostructure triggered by a charge density wave
• Modified interlayer stacking and insulator to correlated-metal transition driven by uniaxial strain in 1$T$-TaS${}_2$
• Photo-induced charge dynamics in 1$T$-TaS${}_2$
• Charge density wave surface reconstruction in a van der Waals layered material
• Doped Mott phase and charge correlations in monolayer 1T-NbSe${}_2$
• Controlling magnetic frustration in 1T-TaS${}_2$ via Coulomb engineered long-range interactions
• Self-doped flat band and spin-triplet superconductivity in monolayer 1T-TaSe${}_{2-x}$Te${}_x$
• Topical review: the nature of the ground state and possibility of a quantum spin liquid in 1T metal dichalcogenides