Abstract
Abstract 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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
