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

Journal Article · Wed Jun 24 00:00:00 EDT 2015 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4917583· OSTI ID:22490184

Murugan, A.; Santhosh, M. ^[1]; Iyakutti, K. ^[2]

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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)

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.

• OSTI ID: 22490184
• Journal Information: AIP Conference Proceedings, Vol. 1665, 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); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

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