Doping Induced Magnetic and Electronic phase Transition in Ferrimagnetic Half-metallic Mn$_{4}$Al$_{11}$ Compound (2507.05206v1)

Abstract: 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 Mn${4}$Al${11}$ 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 Mn${4}$Al${11}$ 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.