Scopus Indexed Publications

Paper Details


Title
Comprehensive DFT study of ASc2O4 (A=Cr, Mn) and AZn2O4 (A=Cr, Mn) spinel oxides: signatures of half-metallicity for advanced spintronic architectures

Author
, Md. Rony Hossain,

Email

Abstract

We studied the structural, electrical, magnetic, and optical properties of cubic spinel oxides  (A=Cr, Mn) and  (A=Cr, Mn) using density functional theory (DFT). We employed GGA-PBE, GGA + U, GGA-PBEsol, and GGA-WC exchange-correlation functionals for our investigation. All investigated spinel compounds exhibit ferromagnetic properties. All of our investigated spinels are more favorable in the ferromagnetic configuration than in the non-magnetic configuration according to the Birch-Murnaghan equation of state. The ferromagnetic property of these spinels originates mainly from the A-site ions (Cr, Mn) because of partially filled d-orbitals, whereas B-site ions (Sc, Zn) and O atoms contribute very little. Electron charge-density and Mulliken charge analyses consistently indicate that A-site cations form covalent bonds with oxygen atoms, whereas B-site cations predominantly exhibit ionic bonding. The spin-polarized band structures, along with the density of states (DOS), confirm the half-metallic nature of the examined spinels, as demonstrated using three different functionals: GGA-PBE, GGA + U, and GGA-PBEsol, by exhibiting metallic behavior in the spin-up state and wide band gap semiconducting behavior in the spin-down state. In the spin-down state, the band gaps of the , ,and  spinels are 4.25 eV, 4.35 eV, 2.74 eV, and 2.96 eV respectively using GGA + U functionals which is greater than the values obtained from GGA and PBEsol functionals. The half-metallic behavior arises from the hybridization between Cr-d and O-p orbitals for and  spinels whereas for  and  spinels, hybridization between Mn-d and O-p orbitals is mainly responsible for half-metallic properties. Optical properties such as dielectric constants, conductivity, absorption coefficient, reflectivity, refractive index, and loss functions are also analyzed. The observed half-metallic ferromagnetism and optical analysis revealed that our materials are promising candidates for in spintronic and optoelectronic applications.


Keywords

Journal or Conference Name
Materials Today Communications

Publication Year
2026

Indexing
scopus