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Title: Effect of hydrogenation on magnetic and electronic behaviour of Pr-Ni

Magnetic and electronic properties of PrNi and PrNi-H have been investigated by using first principles approach. The ground state of both the compounds is base-centered orthorhombic CrB structure. Calculations are performed using full potential linearized augmented plane wave plus local orbitals (FP-L/APW) method including spin-polarization within the frame work of density functional theory (DFT). The electronic exchange-correlation energy is described by generalized gradient approximation (GGA). The hydrogen stored in PrNi, i.e., PrNi-H has been studied to analyze the effective changes in magnetic moments and electronic structures in comparison to PrNi. A comparative study of the density of states in both the compounds has also been presented.
Authors:
; ;  [1]
  1. School of Studies in Physics, Jiwaji University, Gwalior-474011 (India)
Publication Date:
OSTI Identifier:
22269244
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; APPROXIMATIONS; CHROMIUM BORIDES; DENSITY; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; GROUND STATES; HYDROGEN; HYDROGENATION; MAGNETIC MOMENTS; ORTHORHOMBIC LATTICES; SPIN ORIENTATION; WAVE PROPAGATION