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

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

DOI:https://doi.org/10.1063/1.4918013· OSTI ID:22490461

Murugan, A.; Santhosh, M.; Priyanga, G. Sudha ^[1]; Kanagaprabha, S. ^[2]; Iyakutti, K. ^[3]

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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)

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.

• OSTI ID: 22490461
• Journal Information: AIP Conference Proceedings, Journal Name: AIP Conference Proceedings Journal Issue: 1 Vol. 1665; ISSN APCPCS; ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

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