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Previous works have controversially claimed near-room temperatureferromagnetism in two-dimensional (2D) VSe$_2$, with conflicting resultsthroughout the literature. These discrepancies in magnetic properties betweenboth phases (T and H phase) of 2D VSe$_2$ are most likely due to the structuralparameters being coupled to the magnetic properties. Specifically, both phaseshave a close lattice match and similar total energies, which makes it difficultto determine which phase is being observed experimentally. In this study, weused a combination of density functional theory (DFT), highly accuratediffusion Monte Carlo (DMC) and a surrogate Hessian line-search optimizationtechnique to resolve the previously reported discrepancy in structuralparameters and relative phase stability. With DMC accuracy, we determined thefreestanding geometry of both phases and constructed a phase diagram. Ourfindings demonstrate the successes of the DMC method coupled with the surrogateHessian structural optimization technique when applied to a 2D magnetic system.

A Quantum Monte Carlo study of the structural, energetic, and magnetic properties of two-dimensional (2D) H and T phase VSe$_2$