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Title: Half metallic ferromagnetism in alkali metal nitrides MN (M = Rb, Cs): A first principles study

The structural, electronic and elastic properties of two alkali metal nitrides (MN: M= Rb, Cs) are investigated by the first principles calculations based on density functional theory using the Vienna ab-initio simulation package. At ambient pressure the two nitrides are stable in ferromagnetic state with CsCl structure. The calculated lattice parameters are in good agreement with the available results. The electronic structure reveals that these materials are half metallic in nature. A pressure-induced structural phase transition from CsCl to ZB phase is observed in RbN and CsN.
Authors:
; ; ;  [1] ;  [2]
  1. Department of Physics, N.M.S.S.V.N College, Madurai, Tamilnadu-625019 (India)
  2. Department of Physics, Kamaraj College, Tuticorin, Tamil Nadu-628003 (India)
Publication Date:
OSTI Identifier:
22269253
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:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE; ALKALI METALS; CESIUM CHLORIDES; DENSITY FUNCTIONAL METHOD; ELASTICITY; ELECTRONIC STRUCTURE; FERROMAGNETISM; LATTICE PARAMETERS; NITRIDES; PHASE TRANSFORMATIONS; SIMULATION