Trivalent network model for d$^3$ transition metal dichalcogenides in the 1T structure: Holography from local constraints

TL;DR

This paper introduces a trivalent network model for d$^3$ transition metal dichalcogenides in the 1T structure, revealing a highly constrained configuration space, a specific phase diagram, and a holographic property linking bulk and boundary states.

Contribution

It generalizes dimer and loop models to a trivalent network, applies it to specific materials, and uncovers a holographic principle in the configuration space.

Findings

Identified a rhombus-stripe phase matching experimental distortions.

Demonstrated the model's holographic property linking bulk and boundary configurations.

Predicted long-range domain walls from a single impurity.

Abstract

Dimer models are well known as prototypes for locally constrained physics. They describe systems in which every site on a lattice must be attached to one dimer. Loop models are an extension of this idea, with the constraint that two dimers must touch at each site. Here, we present a further generalization where every site must have three dimers attached -- a trivalent network model. As concrete physical realizations, we discuss d$^3$ transition metal dichalcogenides in the 1T structure -- materials with the structural formula MX$_2$ (M = Tc, Re) or AM$'$X$_2$ (A = Li or Na; M$'$ = Mo, W), where X is a chalcogen atom. These materials have a triangular layer of transition metal atoms, each with three valence electrons in $t_{2g}$ orbitals. Each atom forms valence bonds with three of its nearest neighbours. The geometry of the 1T structure imbues each bond with sharp orbital character. We argue that this enforces a ``bending constraint'' so that two dimers attached to the same site cannot be parallel. This leads to a highly structured space of configurations, with alternating bonds along each line of the underlying triangular lattice. There is no dynamics, as constraints forbid local rearrangements of dimers. We construct a phase diagram, identifying configurations that minimize potential energy. We find a rhombus-stripe phase that explains a distortion pattern seen across several materials. Remarkably, the local constraints in this model lead to a simple example of holography. The bonding configuration in the bulk is completely determined by the configuration at the boundary. We recast the model in terms of three Ising chains that are defined on the boundaries of a triangular cluster. As a testable prediction, we propose that a single impurity will generate long-ranged domain walls.