Ab-initio study of transition metal hydrides

Journal Article · Thu Apr 24 00:00:00 EDT 2014 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4872870· OSTI ID:22269242

Sharma, Ramesh ^[1]; Shukla, Seema; Dwivedi, Shalini; Sharma, Yamini ^[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)

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.

• OSTI ID: 22269242
• Journal Information: AIP Conference Proceedings, Vol. 1591, 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); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

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