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Title: Structural, electronic and mechanical properties of rare earth nitride-ErN: A first principles study

The structural, electronic and mechanical properties of rare earth nitride ErN is investigated by the first principles calculations based on density functional theory using the Vienna ab-initio simulation package. At ambient pressure ErN is stable in the ferromagnetic state with NaCl structure. The calculated lattice parameters are in good agreement with the available results. The electronic structure reveals that ErN is half metallic at normal pressure. A pressure-induced structural phase transition from NaCl (B1) to CsCl (B2) phase is observed in ErN. Ferromagnetic to non magnetic phase transition is predicted in ErN at high pressure.
Authors:
; ; ;  [1] ;  [2] ;  [3]
  1. Department of physics, N.M.S.S.V.N college, Madurai, Tamilnadu-625019 (India)
  2. Department of Physics, Kamaraj College, Tuticorin, Tamil Nadu 628 003 (India)
  3. Department of Physics and Nanotechnology, SRM University, Chennai, Tamilnadu-603203 (India)
Publication Date:
OSTI Identifier:
22490461
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1665; Journal Issue: 1; Conference: 59. DAE solid state physics symposium 2014, Tamilnadu (India), 16-20 Dec 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CESIUM CHLORIDES; CUBIC LATTICES; DENSITY FUNCTIONAL METHOD; ELECTRONIC STRUCTURE; ERBIUM NITRIDES; FERROMAGNETISM; LATTICE PARAMETERS; MECHANICAL PROPERTIES; PHASE TRANSFORMATIONS; PRESSURE DEPENDENCE; RARE EARTHS; SODIUM CHLORIDES