期刊
JOURNAL OF SOLID STATE CHEMISTRY
卷 270, 期 -, 页码 173-179出版社
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jssc.2018.11.011
关键词
Electronic structure; Heusler alloys; Half-metallic; Ferromagnetic materials; Ductile materials
资金
- Research Center of Female Scientific and Medical Colleges, Deanship of Scientific Research, King Saud University
DFT based structural optimizations and cohesive energies of novel Co-based Heusler compounds confirm the stability of these alloys in L2(1) phase (Cu2MnAl prototype). Later, the equilibrium lattice constants are predicted. While defining the electronic structure, the modified Beckhe Johnson scheme for exchange correlations predicted more efficient results than the generalized gradient approximation and onsite Hubbard approximation. Calculated band structure and densities of states together with spin magnetic moments designate the halfmetallic character of these alloys. The elastic constants are calculated to define the mechanical stability and ductile nature of these alloys. The ferromagnetic spin moments amount to an integral value of 3 mu B for each system with a maximum contribution from transition metal cobalt atom. Present study opens a way out for the potential application of these alloys as spintronic materials.
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