Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For
The database contains structural, thermodynamic, electronic, magneto-optical properties of 500 distinct intrinsic point defects in 2D Materials. The properties are calculated by density functional the
The presence of spin-orbit coupling or non-collinear magnetic spin states can have dramatic effects on the ground-state and spectral properties of materials, in particular on...
