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Title: Ab-initio study of transition metal hydrides

We have performed ab initio self consistent calculations based on Full potential linearized augmented plane wave (FP-LAPW) method to investigate the optical and thermal properties of yttrium hydrides. From the band structure and density of states, the optical absorption spectra and specific heats have been calculated. The band structure of Yttrium metal changes dramatically due to hybridization of Y sp orbitals with H s orbitals and there is a net charge transfer from metal to hydrogen site. The electrical resistivity and specific heats of yttrium hydrides are lowered but the thermal conductivity is slightly enhanced due to increase in scattering from hydrogen sites.
Authors:
 [1] ; ; ;  [2]
  1. Dept. of Physics, Feroze Gandhi Insititute of Engineering and Technology, Raebareli-229001 (India)
  2. Theoretical Condensed Matter Physics Laboratory, Dept. of Physics Feroze Gandhi College, Raebareli-229001 (India)
Publication Date:
OSTI Identifier:
22269242
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:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ABSORPTION SPECTRA; DENSITY; ELECTRIC CONDUCTIVITY; HYBRIDIZATION; HYDROGEN; SCATTERING; SPECIFIC HEAT; THERMAL CONDUCTIVITY; WAVE PROPAGATION; YTTRIUM; YTTRIUM HYDRIDES