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

Abstract

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]
  1. Department of Physics, Kamaraj College, Tuticorin, Tamil Nadu-628003 (India)
Publication Date:
OSTI Identifier:
22269253
Resource Type:
Journal Article
Journal Name:
AIP Conference Proceedings
Additional Journal Information:
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); Journal ID: ISSN 0094-243X
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

Citation Formats

Murugan, A., E-mail: rrpalanichamy@gmail.com, Rajeswarapalanichamy, R., E-mail: rrpalanichamy@gmail.com, Santhosh, M., E-mail: rrpalanichamy@gmail.com, Sudhapriyanga, G., E-mail: rrpalanichamy@gmail.com, and Kanagaprabha, S. Half metallic ferromagnetism in alkali metal nitrides MN (M = Rb, Cs): A first principles study. United States: N. p., 2014. Web. doi:10.1063/1.4872881.
Murugan, A., E-mail: rrpalanichamy@gmail.com, Rajeswarapalanichamy, R., E-mail: rrpalanichamy@gmail.com, Santhosh, M., E-mail: rrpalanichamy@gmail.com, Sudhapriyanga, G., E-mail: rrpalanichamy@gmail.com, & Kanagaprabha, S. Half metallic ferromagnetism in alkali metal nitrides MN (M = Rb, Cs): A first principles study. United States. https://doi.org/10.1063/1.4872881
Murugan, A., E-mail: rrpalanichamy@gmail.com, Rajeswarapalanichamy, R., E-mail: rrpalanichamy@gmail.com, Santhosh, M., E-mail: rrpalanichamy@gmail.com, Sudhapriyanga, G., E-mail: rrpalanichamy@gmail.com, and Kanagaprabha, S. 2014. "Half metallic ferromagnetism in alkali metal nitrides MN (M = Rb, Cs): A first principles study". United States. https://doi.org/10.1063/1.4872881.
@article{osti_22269253,
title = {Half metallic ferromagnetism in alkali metal nitrides MN (M = Rb, Cs): A first principles study},
author = {Murugan, A., E-mail: rrpalanichamy@gmail.com and Rajeswarapalanichamy, R., E-mail: rrpalanichamy@gmail.com and Santhosh, M., E-mail: rrpalanichamy@gmail.com and Sudhapriyanga, G., E-mail: rrpalanichamy@gmail.com and Kanagaprabha, S.},
abstractNote = {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.},
doi = {10.1063/1.4872881},
url = {https://www.osti.gov/biblio/22269253}, journal = {AIP Conference Proceedings},
issn = {0094-243X},
number = 1,
volume = 1591,
place = {United States},
year = {Thu Apr 24 00:00:00 EDT 2014},
month = {Thu Apr 24 00:00:00 EDT 2014}
}