#6667. First-principles calculations to investigate structural, elastic, electronic and magnetic properties of novel d0 half metallic half Heusler alloys XSrB (X=Be, Mg)

November 2026publication date
Proposal available till 14-05-2025
4 total number of authors per manuscript0 $

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Journal’s subject area:
Materials Chemistry;
Chemistry (all);
Metals and Alloys;
Mechanical Engineering;
Mechanics of Materials;
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Abstract:
The structural, elastic, electronic properties and magnetism of new d0 half Heusler alloys XSrB (X = Be, Mg) were investigated by means of first-principles calculation based on the density functional theory (DFT). The exchange-correlation functional is treated by the generalized gradient approximation proposed by Perdew–Burke–Ernzerhof (GGA-PBE). The Tran-Blaha modified Becke-Johnson (TB-mBJ) exchange potential, which can compute accurately the band gap of solids, is adopted to improve the calculations of the electronic structure and magnetic properties.
Keywords:
d0 half-metals; Electronic properties; Formation energy; Half Heusler alloys; Magnetic moments

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