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Title: A Density Functional Theory Investigations of Half-Heusler Compounds RhVZ (Z = P, As, Sb)

Abstract

We have studied the half-Heusler compounds RhVZ (Z = P, As, Sb) using Density Functional Theory (DFT). The method of the Full Potential Linearly Augmented Plane Wave (FP-LAPW) is employed in the Wien2k package for calculation of structural, elastic, mechanical, electronic, magnetic, and optical properties. Lattice constants are found in the range 5.67 − 5.80 Å. Analysis of elastic properties shows that two of the compounds namely RhVP and RhVAs are ductile while RhVSb is brittle in nature. All three compounds are half-metals as revealed from the band structures and Density of States (DoS) calculations. In all of them, spin-down channels have the small band gaps, while spin-up channels are conducting. These compounds follow the Slater-Pauling 18 (M{sub Tot} = Z{sub Tot} − 18) electron rule with the total magnetic moments in the range 1 − 2 μ{sub B}. Optical properties like dielectric function, refractive index, reflectivity, conductivity, and absorption coefficient are calculated and discussed.

Authors:
;  [1]
  1. Kohat University of Science and Technology, Department of Physics (Pakistan)
Publication Date:
OSTI Identifier:
22771301
Resource Type:
Journal Article
Journal Name:
Journal of Superconductivity and Novel Magnetism
Additional Journal Information:
Journal Volume: 31; Journal Issue: 5; Other Information: Copyright (c) 2018 Springer Science+Business Media, LLC, part of Springer Nature; Article Copyright (c) 2017 Springer Science+Business Media, LLC; 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; ABSORPTION; DENSITY FUNCTIONAL METHOD; DENSITY OF STATES; DIELECTRIC MATERIALS; ELASTICITY; ELECTRIC CONDUCTIVITY; HEUSLER ALLOYS; LATTICE PARAMETERS; MAGNETIC MOMENTS; MAGNETIC PROPERTIES; REFLECTIVITY; REFRACTIVE INDEX; SEMIMETALS

Citation Formats

Ahmad, Rashid, and Mehmood, Nasir. A Density Functional Theory Investigations of Half-Heusler Compounds RhVZ (Z = P, As, Sb). United States: N. p., 2018. Web. doi:10.1007/S10948-017-4370-4.
Ahmad, Rashid, & Mehmood, Nasir. A Density Functional Theory Investigations of Half-Heusler Compounds RhVZ (Z = P, As, Sb). United States. doi:10.1007/S10948-017-4370-4.
Ahmad, Rashid, and Mehmood, Nasir. Tue . "A Density Functional Theory Investigations of Half-Heusler Compounds RhVZ (Z = P, As, Sb)". United States. doi:10.1007/S10948-017-4370-4.
@article{osti_22771301,
title = {A Density Functional Theory Investigations of Half-Heusler Compounds RhVZ (Z = P, As, Sb)},
author = {Ahmad, Rashid and Mehmood, Nasir},
abstractNote = {We have studied the half-Heusler compounds RhVZ (Z = P, As, Sb) using Density Functional Theory (DFT). The method of the Full Potential Linearly Augmented Plane Wave (FP-LAPW) is employed in the Wien2k package for calculation of structural, elastic, mechanical, electronic, magnetic, and optical properties. Lattice constants are found in the range 5.67 − 5.80 Å. Analysis of elastic properties shows that two of the compounds namely RhVP and RhVAs are ductile while RhVSb is brittle in nature. All three compounds are half-metals as revealed from the band structures and Density of States (DoS) calculations. In all of them, spin-down channels have the small band gaps, while spin-up channels are conducting. These compounds follow the Slater-Pauling 18 (M{sub Tot} = Z{sub Tot} − 18) electron rule with the total magnetic moments in the range 1 − 2 μ{sub B}. Optical properties like dielectric function, refractive index, reflectivity, conductivity, and absorption coefficient are calculated and discussed.},
doi = {10.1007/S10948-017-4370-4},
journal = {Journal of Superconductivity and Novel Magnetism},
issn = {1557-1939},
number = 5,
volume = 31,
place = {United States},
year = {2018},
month = {5}
}