First-Principles Study on the Structural, Electronic, Magnetic and Thermodynamic Properties of Full Heusler Alloys Co2VZ (Z = Al, Ga)

Ali Bentouaf, Fouad H. Hassan, Ali H. Reshak, Brahim Aissa

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

We report on the investigation of the structural and physical properties of the Co2VZ (Z = Al, Ga) Heusler alloys, with L21 structure, through first-principles calculations involving the full potential linearized augmented plane-wave method within density functional theory. These physical properties mainly revolve around the electronic, magnetic and thermodynamic properties. By using the Perdew–Burke–Ernzerhof generalized gradient approximation, the calculated lattice constants and spin magnetic moments were found to be in good agreement with the experimental data. Furthermore, the thermal effects using the quasi-harmonic Debye model have been investigated in depth while taking into account the lattice vibrations, the temperature and the pressure effects on the structural parameters. The heat capacities, the thermal expansion coefficient and the Debye temperatures have also been determined from the non-equilibrium Gibbs functions. An application of the atom in molecule theory is presented and discussed in order to analyze the bonding nature of the Heusler alloys. The focus is on the mixing of the metallic and covalent behavior of Co2VZ (Z = Al, Ga) Heusler alloys.

Original languageEnglish
Pages (from-to)1-13
Number of pages13
JournalJournal of Electronic Materials
DOIs
Publication statusAccepted/In press - 22 Aug 2016

Fingerprint

Electronic properties
Structural properties
Magnetic properties
Thermodynamic properties
thermodynamic properties
magnetic properties
Physical properties
physical properties
electronics
specific heat
Debye temperature
Pressure effects
Lattice vibrations
lattice vibrations
pressure effects
Magnetic moments
Thermal effects
Lattice constants
Specific heat
Thermal expansion

Keywords

  • FP-LAPW
  • Heusler compounds
  • magnetic properties
  • thermal properties

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Electrical and Electronic Engineering
  • Materials Chemistry

Cite this

First-Principles Study on the Structural, Electronic, Magnetic and Thermodynamic Properties of Full Heusler Alloys Co2VZ (Z = Al, Ga). / Bentouaf, Ali; Hassan, Fouad H.; Reshak, Ali H.; Aissa, Brahim.

In: Journal of Electronic Materials, 22.08.2016, p. 1-13.

Research output: Contribution to journalArticle

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