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Electronic structure and ground-state properties of Na2Po: A first-principles study
Published in AIP Publishing LLC
2015
Volume: 1665
   
Abstract
Self-consistent scalar-relativistic band structure calculations have been performed to investigate the electronic structure and ground-state properties of Na 2 Po in cubic antifluorite (anti-CaF 2 -type) structure using the linear muffin-tin orbital in its tight-binding representation (TB-LMTO) method. Ground state properties such as equilibrium lattice constant and bulk modulus were calculated. The results of the electronic structure calculations show that Na 2 Po is direct bandgap semiconductor. © 2015 AIP Publishing LLC.
About the journal
JournalData powered by TypesetAIP Conference Proceedings
PublisherData powered by TypesetAIP Publishing LLC
ISSN0094243X
Open AccessNo