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Title: Electronic structure and ground-state properties of Na{sub 2}Po: A first-principles study

Self-consistent scalar-relativistic band structure calculations have been performed to investigate the electronic structure and ground-state properties of Na{sub 2}Po in cubic antifluorite (anti-CaF{sub 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{sub 2}Po is direct bandgap semiconductor.
Authors:
 [1]
  1. School of Advanced Sciences (SAS), VIT University, Vellore-632014 (India)
Publication Date:
OSTI Identifier:
22490434
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1665; Journal Issue: 1; Conference: 59. DAE solid state physics symposium 2014, Tamilnadu (India), 16-20 Dec 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CALCIUM FLUORIDES; CUBIC LATTICES; ELECTRONIC STRUCTURE; ENERGY GAP; EQUILIBRIUM; GROUND STATES; LATTICE PARAMETERS; MUFFIN-TIN POTENTIAL; RELATIVISTIC RANGE; SCALARS; SEMICONDUCTOR MATERIALS; TENSILE PROPERTIES