Correlation effects on the electronic structure of Co2VGa1−xSix (x = 0, 0.25, 0.5, 0.75 and 1) quaternary Heusler alloys: First-principles calculations

Ali Bentouaf, Rezki Mebsout, Brahim Aissa

Research output: Contribution to journalArticle

Abstract

In this study, density functional full-potential linearized augmented-plane wave (FP-LAPW) calculations have been conducted to investigate the structural, electronic and magnetic properties of the quaternary full Heusler compounds Co2VGa1−xSix (x = 0, 0.25, 0.5, 0.75 and 1). We adopted the generalized gradient approximation (GGA) method to estimate the exchange correlation potential and the GGA + U (i.e. Hubbard correction) calculations in accurately characterizing the correlation effects. The lattice parameter a0, bulk modulus B0 and magnetic moment M at the equilibrium state were found to be in good agreement with the experimental data. The calculated density of states of the systems confirm the metallic property for the concentrations x = 0; 0.25 and 0.5, whereas the compositions x = 0.75 and 1.0 exhibit half-metallic nature. The GGA + U gave higher value than that obtained by GGA for the calculate magnetic moments. This work highlights clearly the role of the correlated electrons processing for an accurate description of these compounds.

LanguageEnglish
Pages1062-1071
Number of pages10
JournalJournal of Alloys and Compounds
Volume771
DOIs
Publication statusPublished - 15 Jan 2019

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Magnetic moments
Electronic structure
Electronic properties
Lattice constants
Structural properties
Magnetic properties
Elastic moduli
Electrons
Processing
Chemical analysis

Keywords

  • Density of states
  • DFT
  • GGA
  • Heusler alloy
  • Magnetic properties

ASJC Scopus subject areas

  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

Cite this

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title = "Correlation effects on the electronic structure of Co2VGa1−xSix (x = 0, 0.25, 0.5, 0.75 and 1) quaternary Heusler alloys: First-principles calculations",
abstract = "In this study, density functional full-potential linearized augmented-plane wave (FP-LAPW) calculations have been conducted to investigate the structural, electronic and magnetic properties of the quaternary full Heusler compounds Co2VGa1−xSix (x = 0, 0.25, 0.5, 0.75 and 1). We adopted the generalized gradient approximation (GGA) method to estimate the exchange correlation potential and the GGA + U (i.e. Hubbard correction) calculations in accurately characterizing the correlation effects. The lattice parameter a0, bulk modulus B0 and magnetic moment M at the equilibrium state were found to be in good agreement with the experimental data. The calculated density of states of the systems confirm the metallic property for the concentrations x = 0; 0.25 and 0.5, whereas the compositions x = 0.75 and 1.0 exhibit half-metallic nature. The GGA + U gave higher value than that obtained by GGA for the calculate magnetic moments. This work highlights clearly the role of the correlated electrons processing for an accurate description of these compounds.",
keywords = "Density of states, DFT, GGA, Heusler alloy, Magnetic properties",
author = "Ali Bentouaf and Rezki Mebsout and Brahim Aissa",
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T2 - Journal of Alloys and Compounds

AU - Bentouaf, Ali

AU - Mebsout, Rezki

AU - Aissa, Brahim

PY - 2019/1/15

Y1 - 2019/1/15

N2 - In this study, density functional full-potential linearized augmented-plane wave (FP-LAPW) calculations have been conducted to investigate the structural, electronic and magnetic properties of the quaternary full Heusler compounds Co2VGa1−xSix (x = 0, 0.25, 0.5, 0.75 and 1). We adopted the generalized gradient approximation (GGA) method to estimate the exchange correlation potential and the GGA + U (i.e. Hubbard correction) calculations in accurately characterizing the correlation effects. The lattice parameter a0, bulk modulus B0 and magnetic moment M at the equilibrium state were found to be in good agreement with the experimental data. The calculated density of states of the systems confirm the metallic property for the concentrations x = 0; 0.25 and 0.5, whereas the compositions x = 0.75 and 1.0 exhibit half-metallic nature. The GGA + U gave higher value than that obtained by GGA for the calculate magnetic moments. This work highlights clearly the role of the correlated electrons processing for an accurate description of these compounds.

AB - In this study, density functional full-potential linearized augmented-plane wave (FP-LAPW) calculations have been conducted to investigate the structural, electronic and magnetic properties of the quaternary full Heusler compounds Co2VGa1−xSix (x = 0, 0.25, 0.5, 0.75 and 1). We adopted the generalized gradient approximation (GGA) method to estimate the exchange correlation potential and the GGA + U (i.e. Hubbard correction) calculations in accurately characterizing the correlation effects. The lattice parameter a0, bulk modulus B0 and magnetic moment M at the equilibrium state were found to be in good agreement with the experimental data. The calculated density of states of the systems confirm the metallic property for the concentrations x = 0; 0.25 and 0.5, whereas the compositions x = 0.75 and 1.0 exhibit half-metallic nature. The GGA + U gave higher value than that obtained by GGA for the calculate magnetic moments. This work highlights clearly the role of the correlated electrons processing for an accurate description of these compounds.

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