ArticleScientific reports2025
Effect of spin polarization on multifunctional physical properties of the quaternary Heusler alloys CrZCoSn (Z = Zr, Hf) for energy technologies: A comprehensive DFT study.
Article in Scientific reports, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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Who cites it
2 citing papers in PubMed.
- Energy harvesting potential of LiHfIrZ (Z = Si, Ge) quaternary Heusler alloys: a first-principles computational study.Scientific reports · 2026Article
- LiMPtTl (M = Ti, Zr) Heusler alloys for high-performance energy harvesting: a DFT study.Scientific reports · 2026Article
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Authors and funding
5 authors.
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Abstract
In this study, we have performed first-principles calculations based on density functional theory (DFT), semi-classical Boltzmann theory, and full-potential linearized augmented plane wave (FP-LAPW) method with generalized gradient approximation (GGA) and Modified Becke-Johnson approach to investigate the structural, electrical, magnetic, optical, and thermoelectric properties of quaternary Heusler alloys CrZCoSn (Z=Zr, Hf). Our study reveals that both alloys are stable in the Type-1 (LiMgPdSn-type, space group F-43 m) structure, which is ferromagnetic in nature. The thermodynamic stability and ferromagnetic (FM) ground state of these HAs are confirmed by relative total energies and by calculated cohesive and formation energies, respectively. The existence of a band gap between the energy bands is elaborated with the hybridization of d-d orbitals among the constituent transition metals of HAs. The calculated magnetic moments of CrZrCoSn and CrHfCoSn alloys are 4.97 and 4.84 µ
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