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Title: Investigation of structural stability and elastic properties of Zrh and Zrh{sub 2}: A first principles study

The electronic, structural and mechanical properties of ZrH and ZrH{sub 2} are investigated by means of first principles calculation based on density functional theory as implemented in VASP code with generalized gradient approximation. The calculated ground state properties are in good agreement with previous experimental and other theoretical results. Among the six crystallographic structures considered for ZrH, ZB phase is found to be the most stable phase, whereas ZrH{sub 2} is energetically stable in tetragonal structure at ambient condition. A structural phase transition from ZB→NaCl at a pressure 10 GPa is predicted for ZrH.
Authors:
 [1] ; ; ; ;  [2] ;  [3]
  1. Department of Physics, Kamaraj College, Tuticorin, Tamil nadu-628003 (India)
  2. Department of Physics, N.M.S.S.V.N College, Madurai, Tamilnadu-625019 (India)
  3. Department of Physics and Nanotechnology, SRM University, Chennai, Tamilnadu-603203 (India)
Publication Date:
OSTI Identifier:
22271008
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1591; Journal Issue: 1; Conference: 58. DAE solid state physics symposium 2013, Patiala, Punjab (India), 17-21 Dec 2013; Other Information: (c) 2014 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; APPROXIMATIONS; COMPUTER CALCULATIONS; CUBIC LATTICES; DENSITY FUNCTIONAL METHOD; ELASTICITY; GROUND STATES; PHASE STABILITY; PHASE TRANSFORMATIONS; PRESSURE DEPENDENCE; PRESSURE RANGE GIGA PA; TETRAGONAL LATTICES; V CODES; ZIRCONIUM HYDRIDES