This article provides an in-depth study of the Fe2MnIn full-Heusler alloy, where the FP-LAPW method is used to investigate the interplay between its structural, electronic, magnetic, elastic, and optical properties. To ensure validated results, exchange-correlation effects were treated using the Generalized Gradient Approximation (GGA) and the modified Becke-Johnson (mBJ) potential. The structural analysis indicates that Fe2MnIn is more stable in the inverse (Xa) phase compared to the normal (L21) phase. The electronic band structures and density of states have been calculated, that proves material is half-metal in nature. So, it possesses a metallic majority- spin channel and a semiconducting minority-spin channel. Total spin polarization (100%) at the Fermi level is corroborated by the minority band gap widening from 0.1 eV to 0.143 eV through the use of mBJ. Evaluations based on the independent elastic constants C₁₁, C₁₂, and C₄₄ indicate that the inverse phase is mechanically stable and ductile, with a Pugh’s ratio B/S of 1.873. The optical studies involving spin resolution prove that Fe₂MnIn is also a half-metal and that the material anisotropy is strongly dependent on the orientation of the electron spins. The mBJ functional calculations of the primary absorption of Fe₂MnIn reveal a 0.47 eV blue shifting of primary absorption and a 38% static refractive index increase, which is evidence of spin-polarized anisotropy. Moreover, lattice vibrations were studied by the quasi-harmonic Debye model, and the zero-point energy of this system was 3.74 kJ/mol, and the heat capacity approaches the Dulong-Petit limit at high temperatures.

Title

Results in Engineering

Publisher

ELSEVIER

Publisher Country

Netherlands

Indexing

Thomson Reuters

Impact Factor

9.4

Publication Type

Both (Printed and Online)

Volume

32

Year

2026

Pages

19