Structural, electronic, magnetic, and optical properties of CuMnInSe3 chalcogenide compound
DOI:
https://doi.org/10.31349/RevMexFis.72.061002Keywords:
Quaternary chalcogenide, half-metal, magnetic and optical properties, DFTAbstract
Using density functional theory in conjunction with the FP-LAPW method under the generalized gradient approximation, specifically employing the Perdew 2008 functional GGA-PBEsol, spin-polarized density functional theory computations were conducted to investigate the structural, electronic, and magnetic properties of the quaternary chalcogenide CuMnInSe3 crystal. Both experimental findings and the calculated equilibrium structural parameters exhibit strong concordance. Through an analysis of the spin-polarized band structures and density of states, the half-metallic nature of the studied compound was predicted, characterized by a total magnetic moment of 6 µB per unit cell and an energy gap of 0.644 eV. Furthermore, it was observed that the electronic structure is more accurately represented when incorporating the electronic exchange-correlation via the Tran–Blaha modified Becke–Johnson (TB-mBJ) potential, which was employed to precisely compute the band gap of the compound, resulting in an indirect band gap (X–Γ) of 1.546 eV. Optical properties were predicted by analyzing the spectra of the real and imaginary components of the permittivity, the reflectivity function, and the absorption coefficient. These calculations suggest that this material has potential as an effective ultraviolet sensor.
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Copyright (c) 2026 Walid Menasri, Sabah Fetah, Saadia Didaoui, Abdelkader Djerad
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