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  • Letter

Quantum loops in the 1T transition metal dichalcogenides

Ashland Knowles1,*, G. Baskaran2,3,4,†, and R. Ganesh1,‡

  • *Contact author: gk23dp@brocku.ca
  • †Contact author: baskaran@imsc.res.in
  • ‡Contact author: r.ganesh@brocku.ca

Phys. Rev. B 111, L020102 – Published 13 January, 2025

DOI: https://doi.org/10.1103/PhysRevB.111.L020102

Abstract

Loop arrangements and their quantum superpositions describe several interesting many-particle states. We propose that they also describe bonding in a class of transition metal dichalcogenides. We present an effective quantum loop model for monolayers with a 1T structure and a d2 valence electron configuration: materials of the form MX2 (M=Mo, W and X=S, Se, Te) and AM′Y2 (A=Li, Na; M′=V, Nb; and Y=O, S, Se). Their t2g orbitals exhibit strongly directional overlaps between neighboring atoms, favoring the formation of valence bonds. A transition metal atom forms two valence bonds, each with one of its neighbors. When connected, these bonds form loops that cover the triangular lattice. We construct a minimal Rokhsar-Kivelson-like model with resonance processes that cut and reconnect loops that run in proximity. The resulting dynamics is more constrained than in traditional quantum dimer models, with a “bending” constraint that arises from orbital structure. In the resulting phase diagram, we find phases that resemble distorted phases seen in materials, viz., the 1T′ and trimerized phases. As a testable prediction, we propose that a single d1 or d3 impurity will terminate a loop and give rise to a long-ranged texture. For example, a Ti/Cr defect in LiVO2 will produce one or more domain walls that propagate outward from the impurity. We discuss the possibility of a loop-liquid phase that can emerge in these materials.

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