2025/07/07 by Datta, Sujoy, Singh, Prashant
#FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)
paper · doi:10.48550/arxiv.2507.05206
The future of spintronic and semiconductor applications demands materials with tailored electronic and magnetic properties. This study uses density functional theory to investigate the electronic structure of the half-metallic compound Mn4Al11 under uniaxial strain and in its Ge-substituted derivatives. Strain analysis shows that although the half-metallic band-gap collapses under strain beyond -2%, the ferrimagnetic character remains stable. Ge substitution at six inequivalent Al-sites in Mn4Al11 results in varying degrees of metallicity and magnetic properties. Substitution at Al=(000) induces a metal-to-insulator transition with an indirect semiconducting gap of 0.14~ eV. Bonding and hybridization analysis reveals that local Mn-Al interactions due to Ge substitution significantly modify the local electronic structure, causing both electronic and magnetic phase transitions. This work highlights the effectiveness of substitutional doping in tuning half-metallicity and magnetic properties in inorganic solids, enabling the design of materials for future technological applications.