Abstract
We used density functional theory (DFT) calculations to investigate the structural, electronic, magnetic, mechanical, and thermodynamic properties of CoYSb (Y = Cr, Mo and W) compounds. These are XYZ type half-Heusler alloys, which also exist in the face centred cubic MgAgAs-type structure and conform to F4¯3m space group. We computed these properties in three different atomic arrangements known as Type-I, Type-II, and Type-III phases. In all these phases, the alloys were found to be in the ferromagnetic state. Furthermore, the calculated electronic band structure and the total electronic density of states indicated a metallic behavior in CoWSb, nearly half-metallic behavior in CoMoSb, and half-metallic behavior in CoCrSb, with a minority-spin band gap of 0.81 eV. Furthermore, the calculated mechanical properties predicted an anisotropic behavior of these alloys in their stable phase. Finally, due to its high Debye temperature value, CoCrSb shows stronger covalent bonding than CoMoSb and CoWSb, respectively.
Highlights
Ternary half-Heusler (HH) compounds involving the Co atom have recently attracted attention due to their high Curie temperature and structural similarity with binary semiconductors with zinc-blende (ZB) structure that makes them potential candidates in optoelectronic and spintronic applications such as quantum sensors, resistors and computers devices [1,2,3,4], topological insulators [5,6], and thermoelectric devices [7,8]
The crystal structure, C1b, of any HH alloy is similar to the structure, L21, of a fullHeusler alloy (X2 YZ) but missing one X atom
The half-metallic material is material that behave like a semiconductor in the minority spin, while in the majority spin, it has the metallic character, as first reported by de Groot et al [12] in 1983 for the NiMnSb alloy, which depends on the valence electron counts (VEC) of the alloys [7,8,13,14,15,16,17,18]
Summary
Ternary half-Heusler (HH) compounds involving the Co atom have recently attracted attention due to their high Curie temperature and structural similarity with binary semiconductors with zinc-blende (ZB) structure that makes them potential candidates in optoelectronic and spintronic applications such as quantum sensors, resistors and computers devices [1,2,3,4], topological insulators [5,6], and thermoelectric devices [7,8]. Te) using the full-potential linearized augmented plane wave (FP-LAPW) method They showed that CoCrSb is half-metallic and has a spin-minority gap. We have investigated the structural, electronic, magnetic, mechanical, and thermodynamics properties of a series of half-Heusler compounds, CoYSb (Y = Cr, Mo, W). To shed some light on the metallic behavior, electronic transport, mechanical stability, and strength of chemical bonding between their atoms, we have computed and analyzed the electronic spin bands and spin density of states (DOS), the response to shear deformation and unidirectional compression and the Debye temperature, q
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
