skip to main content

Title: A first principles study of structural stability, electronic structure and mechanical properties of ABeH{sub 3} (A = Li, Na)

Ab initio calculations are performed to investigate the structural stability, electronic structure and mechanical properties of ABeH{sub 3} (A = Li, Na) for three different crystal structures, namely orthorhombic (Pnma), monoclinic (P2{sub 1}/c) and triclinic (P-1) phase. Among the considered structures monoclinic (P2{sub 1}/c) phase is found to be the most stable one for all the three hydrides at ambient condition. The electronic structure reveals that these materials are wide band gap semiconductors. The calculated elastic constants indicate that these materials are mechanically stable at ambient condition.
Authors:
; ; ;  [1] ;  [2] ;  [3]
  1. Department of Physics, N.M.S.S.V.N college, Madurai, Tamilnadu-625019 (India)
  2. Department of Physics, Kamaraj College, Tuticorin, Tamil Nadu 628 003 (India)
  3. Department of physics and Nanotechnology, SRM University, Chennai, Tamilnadu-603203 (India)
Publication Date:
OSTI Identifier:
22490444
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; BERYLLIUM HYDRIDES; ELECTRONIC STRUCTURE; ENERGY GAP; LITHIUM COMPOUNDS; MECHANICAL PROPERTIES; MONOCLINIC LATTICES; ORTHORHOMBIC LATTICES; PHASE STABILITY; SEMICONDUCTOR MATERIALS; SODIUM COMPOUNDS; TRICLINIC LATTICES