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Title: Investigation of New d{sup 0} Half-metallic Heusler Alloy LiCsN{sub 2} Using First-Principle Calculations

Abstract

Using the self-consistent full-potential linearized augmented plane wave (FPLAPW) method, we predicated a new d{sup 0} half-metallic Heusler compound LiCsN{sub 2} with integer total magnetic moment 4.00 μ B per formula unit based on density functional theory (DFT). Our calculation shows that this alloy has a huge half-metallic gap (1.06 eV) and a wide band gap (4.52 eV). We found the LiCsN{sub 2} alloy is a robust half-metallic material with respect to the lattice compression. It maintains the half-metallic character until the lattice constant is contracted to 6.10 Å. The Curie temperature of LiCsN{sub 2} was estimated to be 6145.4 K within the mean field approximations.

Authors:
 [1]
  1. South Central University for Nationalities, College of Chemistry and Materials Science (China)
Publication Date:
OSTI Identifier:
22773744
Resource Type:
Journal Article
Journal Name:
Journal of Superconductivity and Novel Magnetism
Additional Journal Information:
Journal Volume: 31; Journal Issue: 10; Other Information: Copyright (c) 2018 Springer Science+Business Media, LLC, part of Springer Nature; http://www.springer-ny.com; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1557-1939
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; APPROXIMATIONS; COMPRESSION; CURIE POINT; DENSITY FUNCTIONAL METHOD; HEUSLER ALLOYS; LATTICE PARAMETERS; MAGNETIC MOMENTS; MEAN-FIELD THEORY; WAVE PROPAGATION

Citation Formats

Sun, Lang. Investigation of New d{sup 0} Half-metallic Heusler Alloy LiCsN{sub 2} Using First-Principle Calculations. United States: N. p., 2018. Web. doi:10.1007/S10948-017-4559-6.
Sun, Lang. Investigation of New d{sup 0} Half-metallic Heusler Alloy LiCsN{sub 2} Using First-Principle Calculations. United States. doi:10.1007/S10948-017-4559-6.
Sun, Lang. Mon . "Investigation of New d{sup 0} Half-metallic Heusler Alloy LiCsN{sub 2} Using First-Principle Calculations". United States. doi:10.1007/S10948-017-4559-6.
@article{osti_22773744,
title = {Investigation of New d{sup 0} Half-metallic Heusler Alloy LiCsN{sub 2} Using First-Principle Calculations},
author = {Sun, Lang},
abstractNote = {Using the self-consistent full-potential linearized augmented plane wave (FPLAPW) method, we predicated a new d{sup 0} half-metallic Heusler compound LiCsN{sub 2} with integer total magnetic moment 4.00 μ B per formula unit based on density functional theory (DFT). Our calculation shows that this alloy has a huge half-metallic gap (1.06 eV) and a wide band gap (4.52 eV). We found the LiCsN{sub 2} alloy is a robust half-metallic material with respect to the lattice compression. It maintains the half-metallic character until the lattice constant is contracted to 6.10 Å. The Curie temperature of LiCsN{sub 2} was estimated to be 6145.4 K within the mean field approximations.},
doi = {10.1007/S10948-017-4559-6},
journal = {Journal of Superconductivity and Novel Magnetism},
issn = {1557-1939},
number = 10,
volume = 31,
place = {United States},
year = {2018},
month = {10}
}