First principles calculations to investigate electronic, magnetic anisotropy energy and optical properties of MnCrP half-Heusler alloy

Article Chemistry, Multidisciplinary

The investigation of the half-metallic properties of half-Heusler KXP (X = Cr & Mo) compounds: A first-principles study

Peiman Amiri et al.

Summary: This study investigated the structural phase stability of KXP compounds in the half-Heusler structure, with a focus on the beta phase being the most energetically favorable in the ferromagnetic state. While the KMoP compound was predicted to decompose into stable phases of constituent elements, the beta and gamma phases of KCrP were considered to be thermodynamically stable and suitable for experimental synthesis. Electronic calculations showed that KCrP compounds in the beta and gamma phases exhibit a half-metallic property with desirable Curie temperature, making them potential candidates for spintronic devices.

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS (2022)

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Article Crystallography

Structural, electronic and magnetic properties of the Half-Heusler alloy CrZSi (Z = Sc, Ti)

D. Vishali et al.

Summary: In this study, the structural, electronic and magnetic properties of CrZSi (Z = Sc, Ti) alloys were investigated using DFT. It was found that CrTiSi exhibits half-metallicity and follows the Slater-Pauling rule. Additionally, the compounds were found to have a ductile nature.

JOURNAL OF CRYSTAL GROWTH (2022)

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Article Physics, Condensed Matter