First-principles Study of Electronic Structure, Mechanical and Superconducting Properties of Palladium Hydride

Main Article Content

S. Kanagaprabha
R. Rajeswarapalanichamy

Abstract

The Structural, electronic and elastic properties of mono and dihydrides of Palladium were investigated by using first-principles calculation based on density functional theory as implemented in the Vienna ab-initio simulation package. It was revealed that the calculated lattice parameters were in agreement with the experimental results. A pressure-induced structural phase transition from ZB to NaCl was observed at a pressure of 11 GPa for PdH. A high superconducting transition temperature (Tc) of 18.76 K was obtained for PdH2.

 

Keywords:
Ab-initio calculations, structural phase transition, electronic structure, elastic properties

Article Details

How to Cite
Kanagaprabha, S., & Rajeswarapalanichamy, R. (2018). First-principles Study of Electronic Structure, Mechanical and Superconducting Properties of Palladium Hydride. Journal of Materials Science Research and Reviews, 1(2), 1-10. Retrieved from http://journaljmsrr.com/index.php/JMSRR/article/view/13141
Section
Original Research Article