Non-van-der-Waals Phase Transition in Two-dimensional Transition Metal Dichalcogenides

The CrS2.tar.gz file contains calculations of U-value tests, stability, electronic properties, magnetic properties, and Monte Carlo simulations for different stacking configurations of bilayer CrS2.The MD.tar.gz file contains molecular dynamics simulations of T-AA, T-AB, and the phase transition from T-AA to T-AB under pressure.The TMDs.tar.gz file contains energy calculations for the T-AA and T-AB phases of other transition metal chalcogenides.The 3d-S.tar.gz file contains calculations of electronic properties, magnetic properties, and Wannier functions for 3d transition metal chalcogenides.