Universal Journal of Mechanical Engineering Vol. 6(2), pp. 21 - 37
DOI: 10.13189/ujme.2018.060201
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First Principles Study of the New Half-metallic Ferromagnetic Full-Heusler Alloys Co2CrSi1-XGeX: An Ab-initio Study


I. Asfour *, D. Rached
Laboratory Magnetic Materials, Physics Department, Faculty of Science, Djillali Liabes University, Algeria

ABSTRACT

We present an ab-initio study of the structural, electronic, elastic, magnetic, thermal and thermodynamic property of the quaternary Heusler alloys (x = 0, 0.25, 0.5, 0.75, 1) with the linearized augmented plane wave method based on density functional theory (DFT) and implemented in WIEN2k code. For exchange correlation potential we have used the generalized gradient approximation (GGA) of Perdew et al. Our results provide a theoretical study for the mixed Heusler in which no experimental or theoretical data are currently available. In their equilibrium L21 structure, all concentrations are equilibrium L21 structure; all concentrations are magnetic and metallic. However, there is linear variation of the lattice parameter. The bulk modulus, the elastic constants and the Debye temperature was studied with variation of composition x of Ge. A regular solution model is used to investigate the thermodynamic stability of the alloy which is essentially shows a miscibility gap phase by calculating the critical temperatures of the alloys. In addition, the quasi-harmonic Debye model is applied to determine the thermal properties of the alloy.

KEYWORDS
DFT, FP-LAPW Method, WIEN2k, Half-metalli, Heusler, Ferromagnetic

Cite this paper
I. Asfour , D. Rached . "First Principles Study of the New Half-metallic Ferromagnetic Full-Heusler Alloys Co2CrSi1-XGeX: An Ab-initio Study." Universal Journal of Mechanical Engineering 6.2 (2018) 21 - 37. doi: 10.13189/ujme.2018.060201.