Quantum Monte Carlo and Density Functional Theory Study of Strain and Magnetism in 2D 1T-VSe with Charge Density Wave States.

Two-dimensional (2D) 1T-VSe has prompted significant interest due to the discrepancies regarding alleged ferromagnetism (FM) at room temperature, charge density wave (CDW) states, and the interplay between the two. We employed a combined Diffusion Monte Carlo (DMC) and density functional theory (DFT) approach to accurately investigate the magnetic properties, CDW states, and their responses to strain in monolayer 1T-VSe. Our calculations show the delicate competition between various phases, revealing critical insights into the relationship between their energetic and structural properties.