GGA and GGA Plus U Study of Half-Metallic Quaternary Heusler Compound CoCrScSn

First principle studies on half-metallicity and pressure-induced half-metallic band gap in 3-d transition metal-based quaternary Heusler ScVCoZ (Z = Si, Ge, Sn, P, As, and Sb) alloys

“…In this work, self-consistent DFT Projected Augmented Wave pseudopotential calculations, as implemented in Vienna Ab initio Simulation Package (VASP) [37] are done in the framework of generalized gradient approximation (GGA) of Perdew-Burke-Ernzerhof (PBE) [38] as well as GGA+U. Hubbard effective parameter (U eff ) values for Sc, Co, and V are chosen to be 0.45, 2.5, and 2.7 eV, respectively, for GGA+U calculations [36,39,40]. The valence electrons of the constituent atoms in the pseudo-potential [41] are treated as Sc(3d 1 , 4s 2 ), V(3d 3 , 4s 2 ), Co(3d 7 4s 2 ), Si(3s 2 3p 2 ), Ge(4s 2 4p 2 ), Sn(5s 2 5p 2 ), P(3s 2 3p 3 ), As(4s 2 4p 3 ), Sb(5s 2 5p 3 ).…”

“…Apart from Co-based HAs, it has been recently predicted that some Heusler families, including the full-HAs based on vanadium, are half-metallic ferromagnets and are suitable for thermo-spintronics application [5,32,33]. Pandey et al reported QHA CoMnVAs [34] and other authors also have reported similar kinds of compounds like CoCrScSn by Zang et al [35,36]. Motivated by these findings, we focused in this report on predicting Co based QHAs made from 3-d transition metals ScVCoZ (Z = Si, Ge, Sn, P, As, and Sb) (SVCZ).…”

A computational study of TiHfPtZ (Z = Al, Ga, In) quaternary heusler compounds for spintronics applications

“…Recently, the HMF has been found in some quaternary compounds like CoFeTiZ (Z = Ge, Sb) [10], CoZrMnAs [11] TiHfOsX(Al,Ga,In) [12], ZrCoTiZ(Si, Ge, Ga, Al) [13], YRhTiGe [14], Hf2Val [15], Hf2VZ (Z = Al, Ga, In, Tl, Si, Ge, Sn, Pb) [16], CoFeNbZ (Z = Al, Si, Ge, Sn) [17], ZrRhHfZ (Z = Al, Ga, In) [18], TiHfIrZ (Z =Al, Ga, In) [19], CoCrScSn [20], FeMnTaAl [21] etc In this present study, we have investigated the electronic and magnetic properties of TiHfPtZ (Z = Al, Ga, In) compounds by using first principles calculations and all the compounds reveal half-metallic property.…”

Theoretical insights into the structural, optoelectronic, thermoelectric, and thermodynamic behavior of novel quaternary LiZrCoX (X = Ge, Sn) compounds based on first-principles study

“…EQH alloys possess less disorder in comparison to the ternary Heusler. 9 The EQH alloys, however, are created by filling any suitable voids between half Heuslers or full Heuslers, which comply with the 18-Valence Electron Count (VEC) rule, using an appropriate electropositive element, such as Li. They can be easily tuned for designing various electronic as well as transport properties for varied applications in optoelectronics, thermoelectric devices, etc.…”