Phase stability and the effect of lattice distortions on electronic properties and half-metallic ferromagnetism of Co2FeAl Heusler alloy: an ab initio study

• Published in: Journal of physics. Condensed matter 2020-09, Vol.32 (41)
• Main Authors: Ahmad, Aquil, Srivastava, S K, Das, A K
• Format: Article
• Language: English
• Subjects: first principles calculations; half-metallicity; Heusler alloys; lattice distortions; phase stability
• ISSN: 0953-8984; 1361-648X
• DOI: 10.1088/1361-648X/ab9f4f

Density functional theory calculations within the generalized gradient approximation are employed to study the ground state of Co2FeAl. Various magnetic configurations are considered to find out its most stable phase. The ferromagnetic ground state of the Co2FeAl is energetically observed with an optimized lattice constant of 5.70 Å. After that, the system was subjected under uniform and non-uniform strains, to see their effects on spin polarization (P) and half-metallicity. The effect of spin-orbit coupling is considered in the present study. Half-metallicity (and 100% P) is retained only under uniform strains started from 0 to +4%, and dropped rapidly from 90% to 16% for the negative strains started from −1% to −6%. We find that the present system is much sensitive under tetragonal distortions as half-metallicity (and 100% P) is preserved only for the cubic case. The main reason for the loss of half-metallicity is due to the shift of the bands with respect to the Fermi level (EF). We also discuss the influence of these results on spintronics devices.