Theoretical calculations on half-metallic results properties of FeZrX (X = P, As, Sb and Bi) half-Heusler compounds: density functional theory

We have calculated the fundamental properties of CoHfSi and CoHfGe half-Heusler alloys within the density functional theory simulation scheme as embedded in Wien2k. First and foremost, the structural optimization signifies that both the alloys suitably crystallize in cubic C1b structure with Y1 as a dominant ferromagnetic phase. The electronic properties have been computed within the applied approximation schemes like Generalized Gradient Approximation and modified Becke-Johnson potential. The electronic properties of these half-Heusler exhibit a half-metallic character, which is additionally substantiated by the presence of an integer value of the magnetic moment. Further, the investigation of different thermodynamic parameters by utilization of the quasi-harmonic Debye model to examine the thermodynamic stability of alloys at various temperatures and pressure (0K to 900K and 0 GPa to 20 GPa). The Seebeck coefficients, electrical conductivity, thermal conductivity and power factor are scrutinized to comprehend the thermoelectric properties. The collected results indicate that these alloys are applicable for spintronic and thermoelectric.

Section: Structural Detailsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Tailoring the intrinsic magneto-electronic, mechanical, thermo- physical and thermoelectric response of Cobalt-based Heusler material: an ab-initio insight

Gurunani,

Gupta

2023

Preprint

“…In recent years, a variety of methods have been used to investigate Zr-based and As-based half Heusler alloys. Some As and Zr-based half Heusler compounds have been studied for structural, electronic, thermoelectric, half-metallic and elastic properties both theoretically and experimentally such as FeZrX (X = P, As, Sb and Bi) (12), MnZrX (X = In, Tl, C, Si, Ge, Sn, Pb, N, P, As, Sb, O, S, Se, Te) half-Heusler compounds (13), VZrAs and VZrSb half-Heusler compounds and Al 1-x M x As (M = Co, Fe and x = 0.0625, 0.125, 0.25) diluted magnetic semiconductors (14).…”

Section: Introductionmentioning

confidence: 99%

Mechanical Stability, Electronic, and Magnetic Properties of XZrAs (X = Cr, Mn, V) Half-Heusler Compounds

Boumia

et al. 2023

J Supercond Nov Magn

The WIEN2k code was used to perform theoretical calculations on the structural, half-metallic, and elastic properties of XZrAs (X = Cr, Mn, and V) half-Heusler compounds. For the term of the potential exchange and correlation (XC), we calculated structural, electronic, and magnetic properties using the generalized gradient approximation. In all compounds, the type 1 in the ferromagnetic (FM) phases is more energetically stable than other type arrangement. The spin-up electrons of both XZrAs (X = Cr, Mn) half-Heusler compounds in the type III structure are semiconducting with energy gaps, whereas the spin-down electrons are metallic. VZrAs compounds have also been studied, but they have metallic properties in both type I and type III structures. XZrAs (X = Cr, Mn, and V) half-Heusler compounds are elastically stable and ductile, according to calculated Cij elastic constants. Finally, XZrAs (X = Cr, Mn) half-Heusler compounds were obtained true half-metal ferromagnetic materials (HMF) within 2.99 µ B /f.u. and 1.99 µ B /f.u. respectively at equilibrium lattice constant a = 6.142˚A, and 6.1196 for CrZrAs and MnZrAs respectively

Section: Introductionmentioning

confidence: 99%

Mechanical stability, electronic and magnetic properties of XZrAs (X=Cr,Mn,V) half Heusler compounds

Boumia

et al. 2023

Preprint

The WIEN2k code was used to perform theoretical calculations on the structural, half-metallic, and elastic properties of XZrAs (X = Cr, Mn, and V) half-Heusler compounds. For the term of the potential exchange and correlation (XC), we calculated structural, electronic, and magnetic properties using the generalized gradient approximation. In all compounds, the type 1 in the ferromagnetic (FM) phases is more energetically stable than other type arrangement. The spin-up electrons of both XZrAs (X = Cr, Mn) half-Heusler compounds in the type III structure are semiconducting with energy gaps, whereas the spin-down electrons are metallic. VZrAs compounds have also been studied, but they have metallic properties in both type I and type III structures. XZrAs (X = Cr, Mn, and V) half-Heusler compounds are elastically stable and ductile, according to calculated Cij elastic constants. Finally, XZrAs (X = Cr, Mn) half-Heusler compounds were obtained true half-metal ferromagnetic materials (HMF) within 2.99 µB/f.u. and 1.99 µB/f.u. respectively at equilibrium lattice constant a = 6.142˚A, and 6.1196 for CrZrAs and MnZrAs respectively