Phase stability and the effect of lattice distortions on electronic properties and half-metallic ferromagnetism of Co2FeAl Heusler alloy: An ab initio study
| Autor: | Amal K. Das, Sanjeev Kumar Srivastava, Aquil Ahmad |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: |
Materials science
FOS: Physical sciences 02 engineering and technology 01 natural sciences symbols.namesake Tetragonal crystal system Condensed Matter - Strongly Correlated Electrons Lattice constant 0103 physical sciences General Materials Science 010306 general physics Condensed Matter - Materials Science Strongly Correlated Electrons (cond-mat.str-el) Spin polarization Spintronics Condensed matter physics Fermi level Materials Science (cond-mat.mtrl-sci) 021001 nanoscience & nanotechnology Condensed Matter Physics Ferromagnetism symbols Density functional theory Condensed Matter::Strongly Correlated Electrons 0210 nano-technology Ground state |
| Popis: | 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 {\AA}. 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. Comment: 18 pages, 8 figures,4 tables |
| Databáze: | OpenAIRE |
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