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Title: A first principles study of structural stability, electronic structure and mechanical properties of beryllium alanate BeAlH{sub 5}

Ab initio calculations are performed to investigate the structural stability, electronic structure and mechanical properties of BeAlH{sub 5} for monoclinic crystal structures with two different types of space group namely P2{sub 1} and C{sub 2}/c. Among the considered structures monoclinic (P2{sub 1}) phase is found to be the most stable at ambient condition. The structural phase transition from monoclinic (P2{sub 1}) to monoclinic (C{sub 2}/c) phase is observed in BeAlH{sub 5}. The electronic structure reveals that this compound is insulator. The calculated elastic constants indicate that this material is 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 628003 (India)
  3. Department of Physics and Nanotechnology, SRM University, Chennai, Tamilnadu-603203 (India)
Publication Date:
OSTI Identifier:
22490460
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; ALUMINIUM HYDRIDES; BERYLLIUM COMPOUNDS; ELASTICITY; ELECTRONIC STRUCTURE; MECHANICAL PROPERTIES; MONOCLINIC LATTICES; PHASE STABILITY; PHASE TRANSFORMATIONS