Consequences of Tuning Rare-Earth RE³⁺-Site and Exchange–Correlation Energy U on the Optoelectronic, Mechanical, and Thermoelectronic Properties of Cubic Manganite Perovskites REMnO₃ for Spintronics and Optoelectronics Applications

Abstract

Both rare-earth SmMnO 3 and EuMnO 3 compounds that belong to transition-metal-based manganite perovskites REMnO 3 have been studied deeply in this paper. The structural, elastic, optoelectronic, magnetic, mechanical, and thermoelectronic properties of cubic SmMnO 3 and EuMnO 3 compounds have been computed using the full-potential linearized augmented plane-wave (FP-APLW) method in the frame of density functional theory (DFT). To compute the ground-state energy, the effect of exchange–correlation potential was treated via the application of generalized gradient approximation within Perdew, Burke, and Ernzerhof (PBE-GGA) plus its corrected method (GGA + U ). The spin-polarized results of band structures, density of states (DOS), and magnetic moments show that SmMnO 3 and EuMnO 3 have ferromagnetic half-metallic (FM-HM) behavior. Optical responses of dielectric function (ε(ω)) are explained by computing the real ε 1 (ω) and imaginary ε 2 (ω) parts of ε(ω), refractive index n (ω), extinction coefficient k (ω), absorption coefficient α(ω), optical conductivity σ(ω), reflectivity R (ω), and energy loss function L (ω) using GGA and GGA + U . Also, we computed and discussed the thermoelectronic properties of SmMnO 3 and EuMnO 3 , including Seebeck coefficient ( S ), holes and electrons charge carrier concentration ( n ), electrical conductivity (σ/τ), power factor ( S 2 σ/τ), figure of merit ( ZT ), thermal conductivity (κ), and specific heat capacity ( C V ), as a function of temperature ( T ), using GGA and GGA + U methods based on BoltzTrap scheme. The present results confirm the perfect mechanical and thermal stability of two perovskites which make SmMnO 3 and EuMnO 3 promising materials for spintronics, optoelectronics, high-temperature, and other related applications.

DFT insight on stability, optoelectronic, and thermoelectric features of Na3XO (X = Cu, Ag) anti‐perovskites: Promising materials for sustainable energy applications

“…The calculated values of A verify that both materials have anisotropic characteristics; Na 3 AgO has greater anisotropy than Na 3 CuO. Moreover, the melting temperatures of Na 3 CuO and Na 3 AgO are determined by utilizing the formula [46,47]:…”

“…The calculated values of A verify that both materials have anisotropic characteristics; Na 3 AgO has greater anisotropy than Na 3 CuO. Moreover, the melting temperatures of Na 3 CuO and Na 3 AgO are determined by utilizing the formula [46, 47]: $$$$ {T}_m=\left[559+5.911\left({C}_{11}\right)\right]\pm 300\ \mathrm{K} $$$$ …”