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

Özdemir, Evren G.; Merdan, Ziya

doi:10.1088/2053-1591/ab19fb

“…Its chemical formula is XYZ, where X and Y represent the transition metals and Z describes the element in the III-VIA group. 30 The half Heusler's alloy of C 1b component XYZ consists of three interpenetrating FCC subunits, each occupied by X, Y, and Z atoms, as depicted in Table 1. The Wyckoff positions occupied are 4a (0, 0, 0), 4b (1/ 2, 1/2, 1/2), and 4c (1/4, 1/4, 1/4).…”

Section: Structural Detailsmentioning

confidence: 99%

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

Gurunani,

Gupta

2023

RSC Adv.

12

0

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“…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

Mokhtari

¹

,

Boumia

²

,

Mokhtari

³

et al. 2023

J Supercond Nov Magn

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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

show abstract

“…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

Mokhtari

¹

,

Boumia

²

,

Mokhtari

³

et al. 2023

Preprint

0

View full text Add to dashboard Cite

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

show abstract

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

Cited by 19 publications

References 40 publications

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

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

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

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

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