First-principles calculations of ground-state and high-pressure phase of magnesium telluride

We study the ground-state properties of MgTe and the behavior under pressure using the new full potential augmented plane wave plus local orbital method (FP-LAPW + lo) within the local spin density approximation (LSDA) to density functional theory. The calculations were performed in the rocksalt (B1), cesium chloride (B2), zincblende (B3), wurtzite (B4) and nickel arsenide (B81) type structures. Our calculations clearly indicate that there is a structural transition from the B8 to B2, confirming recent experimental suggestions and also show that the ground-state phase of MgTe is the nickel arsenide (B81) structure.