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Title: First principles study of structural, electronic and mechanical properties of alkali nitride-KN

The structural, electronic and elastic properties of alkali- metal nitride (KN) is investigated by the first principles calculations based on density functional theory as implemented in Vienna ab-initio simulation package. At ambient pressure KN 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 the KN is half metallic ferromagnet at normal pressure. A pressure-induced structural phase transition from NaCl to ZB phase is observed in KN. Half metallicity and ferromagnetism is maintained at all pressures.
Authors:
; ;  [1] ;  [2]
  1. Department of Physics, N.M.S.S.V.N college, Madurai, Tamilnadu-625019 (India)
  2. Department of Physics and Nanotechnology, SRM University, Chennai, Tamilnadu-603203 (India)
Publication Date:
OSTI Identifier:
22490184
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; CUBIC LATTICES; DENSITY FUNCTIONAL METHOD; ELASTICITY; ELECTRONIC STRUCTURE; FERROMAGNETIC MATERIALS; FERROMAGNETISM; LATTICE PARAMETERS; METALLICITY; PHASE TRANSFORMATIONS; POTASSIUM NITRIDES; PRESSURE DEPENDENCE; SODIUM CHLORIDES