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

Abstract

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. Thereafter, 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 only retained 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. We also discuss the influence of these results on spintronics devices.

arXiv comment18 pages, 8 figures,4 tables

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Cited by in corpus (5)

• Half-metallic Ferromagnets, Spin Gapless Semiconductors, and Topological Semimetals Based on Heusler Alloys
• First-principles calculations and experimental studies on Co2FeGe Heusler alloy nanoparticles for spintronics applications
• Structural, magnetic, and magnetocaloric properties of Fe2CoAl Heusler nanoalloy
• Giant magnetocaloric effect in Co2FeAl Heusler alloy nanoparticles
• Effect of Point Defects and Lattice Distortions on the Structural, Electronic, and Magnetic properties of Co${}_2$MnAl Heusler alloy