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[Display omitted] • The electronic, magnetic, and optical properties of MnFe 2 O 4 are studied through first-principles calculations. • The intricate chemical interactions of Mn-O and Fe-O bonds grounded in the multi-orbital hybridizations are thoroughly investigated in this article. • The optical properties, with a particular focus on prominent peaks that exhibit direct correlations with band transitions and spin configurations are an appealing research. • Various computational methods, encompassing local-density approximations (LDA), LDA + U, Perdew, Burke, Ernzerhof (PBE), and PBE + U, are considered to compare the electronic band gap and magnetic moments of MnFe 2 O 4. MnFe 2 O 4 represents a notable spinel ferrite material that synergistically combines the benefits of both Fe- and Mn-based materials. This compound emerges as a potential candidate for diverse applications encompassing biomedical techniques like thermotherapy, energy storage mechanisms such as lithium-ion batteries and supercapacitors, and advancements in optoelectronics and optical devices. Comprehensive first-principles calculations have been employed to delve into the structural, electronic, magnetic, and optical properties of MnFe 2 O 4. The intricate chemical interaction of Mn-O and Fe-O is elucidated via charge and spin features. This study meticulously examines distinct energy bands, spatial charge distributions, specific van Hove singularities, and configurations separated by spin orientation. Preliminary findings categorize the material as a semiconductor exhibiting ferrimagnetic traits. Among the computational methodologies utilized, including local-density approximations (LDA), LDA + U, Perdew, Burke, Ernzerhof (PBE), and PBE + U, the latter method shows a band gap of 1.017 eV, in contrast to the narrower gaps identified by alternative approaches. Crucially, the pronounced multi-orbital interactions spanning [4s, 3 d x 2 - y 2 , 3d xy , 3d yz , 3d xz , 3 d z 2 ] and [2s, 2p x , 2p y , 2p z ] offer insights into the fundamental physicochemical interactions of Fe-O and Mn-O. This article also presents and deliberates on the optical properties, emphasizing peaks that correlate directly with band structures and spin configurations. [ABSTRACT FROM AUTHOR]

Ab initio calculations are used in the present study to analyze the structural, magnetoelectronic, mechanical, thermal, thermoelectric, optical and thermodynamic properties of AMnBi 2 compounds (where A = Ca and Sr). The calculations use the density functional theory involving the Full Potential –Linearized Augmented Plane. Wave and the Monte Carlo simulation. We have used the Generalized Gradient Approximation (GGA) with Perdew-Burke-Ernzerhof (PBE) functional for modelling the exchange-correlation potential with Hubbard correction (GGA + U) was employed. The bulk modulus, its first derivative, and the optimal lattice parameters have been found. Both compounds display metallic nature. The electronic transport coefficients have been calculated. The entropy, thermal expansion coefficient, Debye temperature, and heat capacities C v and C p are calculated. The elastic constants at zero pressure, the bulk modulus B, and the shear modulus G have been evaluated. The Young's modulus and Poisson's ratio of two compounds have been performed. The Debye temperature is also approximated from the average sound velocity. The Néel temperature, magnetization, and hysteresis cycles are found. [ABSTRACT FROM AUTHOR]