Prediction of d (0) Half-Metallic Properties in CsMgS2 Full-Heusler Compound from First-Principle Calculations

摘要

The d (0) half-metallic properties of a new and promising compound, CsMgS (2), are investigated by means of first-principle calculations within the framework of density functional theory. We find that CsMgS (2) is a d (0) half metal with a Cu 2MnAl-type Heusler structure in the ferromagnetic ground state. The half-metallicity is robust against isotropic stress and is suitable to be fabricated in the form of thin films.