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

Kanagaprabha, S. and 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). pp. 59-68.

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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.

Item Type: Article
Subjects: OA Open Library > Chemical Science
Depositing User: Unnamed user with email support@oaopenlibrary.com
Date Deposited: 29 Jun 2023 04:36
Last Modified: 25 Nov 2023 06:11
URI: http://archive.sdpublishers.com/id/eprint/1152

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