Destruction of Half-Metallicity in Co2VSn Heusler Alloy Due to X-Y Swapping Disorder

Shukla, Vipul; Kumar, Shiv

doi:10.1007/s10948-020-05606-y

Cited by 4 publications

(1 citation statement)

References 19 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…So, the contraction of the lattice resulted in placing the E F in the spin-down gap of the alloys making them an HM. In materials where pressure-induced changes in lattice parameters occur, overlapping between d orbitals increases, this in turn modifies the electronic structure and induces gap in the electronic structure [48]. As we increase the pressure, the band gap is retained and up to 65 GPa for SVCP (figure 6(a)) and 79 GPa for SVCAs (figure 6(b)), and the alloys are half-metallic FMs.…”

Section: Magnetic Properties and Slater-pauling (Sp) Rulementioning

confidence: 99%

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

Puthusseri,

Natesan

2024

Phys. Scr.

View full text Add to dashboard Cite

In the present work, we predict a series of 3-d transition metals-based quaternary Heusler alloys (QHA) ScVCoZ (Z = Si, Ge, Sn, P, As, and Sb) (SVCZ), by employing density functional theory (DFT) calculations. We carried out extensive band structure (BS) and density of states (DOS) analysis to explain the half-metallic and magnetic behavior of the alloys. We found that SVCZ alloys stabilize in the F4 ̅3m space group and exhibit a ferromagnetic (FM) ground state (GS). Among the QHAs, SVCZ (Z = Si, Ge, and Sb) exhibit intriguing half-metallic properties featuring 100% spin polarization at the Fermi level (EF). Additionally, the effect of pressure indicates a band gap opening in one of the spin channels for SCVZ (Z = P, and As), and the half-metallic characteristics are retained up to a compressive pressure, respectively of 65, and 79 GPa for SCVP and SCVAs. Elastic properties calculations suggest SVCZ alloys satisfy Born stability criteria and are mechanically stable. Among the predicted QHAs, SVCZ (Z = Si, Ge, and Sn) shows brittle nature, whereas SVCZ (Z = P, As, and Sb) are ductile.

show abstract

Section: Magnetic Properties and Slater-pauling (Sp) Rulementioning

confidence: 99%