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Title: First-Principles Investigation of Ferromagnetic, Thermodynamic, Elastic, and Half-Metallic Behavior of ReCrTe and RuCrTe Half-Heusler Alloys

Abstract

Calculations are realized within the full-potential linearized augmented plane wave (FP-LAPW) computational approach with the generalized gradient approximation (GGA) for the exchange-correlation potential. In this work, we present investigation of structural, electronic, ferromagnetic, elastic, and thermodynamic properties and half-metallic behavior of ReCrTe and RuCrTe compounds. Analysis of band structures and densities of states show the half-metallic ferromagnetic behavior of these compounds. The values of total magnetic moments µ{sub tot} are 1 µ{sub B} per unit cell for ReCrTe and 3 µ{sub B} per unit cell for RuCrTe. The contribution of Cr is the most important. The calculated values of a total magnetic moment nicely follow the rule µ{sub tot} = Z{sub t}− 18. The study of the impacts of strains on the magnetic moment reveals that the two compounds are stable ferromagnetic compounds. RuCrTe compound preserves the half-metallic behavior when the unit cell volume is changed in the range of [ − 4%, 4%], whereas, weak strain destroys the half metallic nature for ReCrTe compound. Using the quasi-harmonic Debye model, the effects of pressure P and temperature T on thermal expansion coefficient, Debye temperature, heat capacity and Grüneisen parameter for these two compounds are investigated for the first time. The study ofmore » the elastic constants shows that ReCrTe and RuCrTe are mechanically stable. RuCrTe is stiffer than ReCrTe compounds. The obtained values of Pugh’s ratio B/G and Cauchy pressure (C{sub 12} − C{sub 44}) reveal that ReCrTe and RuCrTe are brittle. The study of the electron charge density and Poisson’s ratio proves that the ionic character dominates the atomic bonding for the two compounds.« less

Authors:
;  [1];  [2]
  1. Dr. Moulay Tahar University, Physics Department, Faculty of Sciences (Algeria)
  2. Dr. Moulay Tahar University, Laboratoire des Etudes Physico-Chimiques (Algeria)
Publication Date:
OSTI Identifier:
22773883
Resource Type:
Journal Article
Journal Name:
Journal of Superconductivity and Novel Magnetism
Additional Journal Information:
Journal Volume: 31; Journal Issue: 8; 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; CHARGE DENSITY; CHROMIUM TELLURIDES; DEBYE TEMPERATURE; DENSITY OF STATES; ELASTICITY; ELECTRONS; FERROMAGNETIC MATERIALS; HEUSLER ALLOYS; MAGNETIC MOMENTS; MAGNETISM; POISSON RATIO; RHENIUM TELLURIDES; SEMIMETALS; SPECIFIC HEAT; THERMAL EXPANSION; WAVE PROPAGATION

Citation Formats

Djaafri, Tayeb, Djaafri, Aek, and Saadaoui, Fatiha. First-Principles Investigation of Ferromagnetic, Thermodynamic, Elastic, and Half-Metallic Behavior of ReCrTe and RuCrTe Half-Heusler Alloys. United States: N. p., 2018. Web. doi:10.1007/S10948-017-4510-X.
Djaafri, Tayeb, Djaafri, Aek, & Saadaoui, Fatiha. First-Principles Investigation of Ferromagnetic, Thermodynamic, Elastic, and Half-Metallic Behavior of ReCrTe and RuCrTe Half-Heusler Alloys. United States. doi:10.1007/S10948-017-4510-X.
Djaafri, Tayeb, Djaafri, Aek, and Saadaoui, Fatiha. Wed . "First-Principles Investigation of Ferromagnetic, Thermodynamic, Elastic, and Half-Metallic Behavior of ReCrTe and RuCrTe Half-Heusler Alloys". United States. doi:10.1007/S10948-017-4510-X.
@article{osti_22773883,
title = {First-Principles Investigation of Ferromagnetic, Thermodynamic, Elastic, and Half-Metallic Behavior of ReCrTe and RuCrTe Half-Heusler Alloys},
author = {Djaafri, Tayeb and Djaafri, Aek and Saadaoui, Fatiha},
abstractNote = {Calculations are realized within the full-potential linearized augmented plane wave (FP-LAPW) computational approach with the generalized gradient approximation (GGA) for the exchange-correlation potential. In this work, we present investigation of structural, electronic, ferromagnetic, elastic, and thermodynamic properties and half-metallic behavior of ReCrTe and RuCrTe compounds. Analysis of band structures and densities of states show the half-metallic ferromagnetic behavior of these compounds. The values of total magnetic moments µ{sub tot} are 1 µ{sub B} per unit cell for ReCrTe and 3 µ{sub B} per unit cell for RuCrTe. The contribution of Cr is the most important. The calculated values of a total magnetic moment nicely follow the rule µ{sub tot} = Z{sub t}− 18. The study of the impacts of strains on the magnetic moment reveals that the two compounds are stable ferromagnetic compounds. RuCrTe compound preserves the half-metallic behavior when the unit cell volume is changed in the range of [ − 4%, 4%], whereas, weak strain destroys the half metallic nature for ReCrTe compound. Using the quasi-harmonic Debye model, the effects of pressure P and temperature T on thermal expansion coefficient, Debye temperature, heat capacity and Grüneisen parameter for these two compounds are investigated for the first time. The study of the elastic constants shows that ReCrTe and RuCrTe are mechanically stable. RuCrTe is stiffer than ReCrTe compounds. The obtained values of Pugh’s ratio B/G and Cauchy pressure (C{sub 12} − C{sub 44}) reveal that ReCrTe and RuCrTe are brittle. The study of the electron charge density and Poisson’s ratio proves that the ionic character dominates the atomic bonding for the two compounds.},
doi = {10.1007/S10948-017-4510-X},
journal = {Journal of Superconductivity and Novel Magnetism},
issn = {1557-1939},
number = 8,
volume = 31,
place = {United States},
year = {2018},
month = {8}
}