Abstract
Abstract
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 F
4
̅
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.
Reference55 articles.
1. Superconductivity in the half-Heusler compound TbPdBi;Xiao;Phys. Rev. B,2018
2. Comment on ‘structural, elastic, electronic, magnetic and optical properties of RbSrX (C, SI, Ge) half-Heusler compounds;Jalilian;J. Magn. Magn. Mater.,2015
3. Half-heusler semiconductors as piezoelectrics;Roy;Phys. Rev. Lett.,2012
4. A promising thermoelectric response of HfRhSb half Heusler compound at high temperature: a first principle study;Kaur;J. Alloys Compd.,2018
5. The half metallic behavior at high temperature of highly spin-polarized V-based Heusler alloy: DFT calculations;Belasri;Eur. Phys. J. B,2021
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