Physical Properties of Sr₂MWO₆ (M=Ca, Mg) for Renewable Energy Applications

Abstract

Herein, the physical properties of Sr2MWO6 (M = Ca, Mg) double perovskite oxides are evaluated using an ab initio technique with full‐potential linearized augmented plane wave (FP‐LAPW) method. It is revealed that Sr2CaWO6 and Sr2MgWO6 are direct bandgap (Eg) compounds with Eg of 4.4 and 4.3 eV, respectively. The stability of Sr2MWO6 (M = Ca, Mg) compounds is in cubic lattices, which is ensured by calculating the tolerance factor (τ) and formation energy (ΔH). The optical features such as dielectric constants (ε1, ε2), optical conductivity σ(ω), refractive index n(ω), absorption coefficient α(ω), extinction coefficient k(ω), and reflectivity R(ω) are computed within the energy span of 0–10 eV. Finally, BoltzTrap code is utilized for the calculations of thermoelectric (TE) properties and the calculated values of figure of merit (ZT) for Sr2CaWO6 and Sr2MgWO6 are 0.7775 and 0.7471, correspondingly. The analysis of optical and TE characteristics indicates that the Sr2MWO6 (M = Ca, Mg) compounds are suitable for ultraviolet photodetectors, solar cells, and TE applications.

Semi‐Metallic Superionic Layers Suppressing Voltage Fading of Li‐Rich Layered Oxide Towards Superior‐Stable Li‐Ion Batteries

“…Density of state for pristine LMO (LMO‐p) and LMO with oxygen vacancies (LMO‐OVs) are plotted in Figure 6a and b, respectively. The metallic properties of LMO‐p differ from the semi‐metallic character of LMO‐OVs, which have a non‐zero band gap of Fermi energy (E F ) in the spin down state but a band gap in the spin up state [42] . The generates sporadic spin‐polarized conducting electrons in the spin down state of LMO‐OVs at the E F are prone to forming bonded states, which is advantageous in preventing the release of oxygen [13] .…”

“…The metallic properties of LMO-p differ from the semi-metallic character of LMO-OVs, which have a non-zero band gap of Fermi energy (E F ) in the spin down state but a band gap in the spin up state. [42] The generates sporadic spin-polarized conducting electrons in the spin down state of LMO-OVs at the E F are prone to forming bonded states, which is advantageous in preventing the release of oxygen. [13] The presence of oxygen vacancies in LMO-OVs significantly impacts the electron spin of both manganese and oxygen, as evident from the results of charge density investigation, which is shown in Figure 6c and e by slicing the crystal plane at the red lines in Figure 6d and f.…”

Investigation of X2GaAgCl6 (X = K, Cs) for Optoelectronic Devices: A Density Functional Theory Study

“…The following expressions have been used to calculate the ε 2 ( ω ). [ 44,45 ] …”

Semi‐Metallic Superionic Layers Suppressing Voltage Fading of Li‐Rich Layered Oxide Towards Superior‐Stable Li‐Ion Batteries

“…The metallic properties of LMO-p differ from the semi-metallic character of LMO-OVs, which have a non-zero band gap of Fermi energy (E F ) in the spin down state but a band gap in the spin up state. [42] The generates sporadic spin-polarized conducting electrons in the spin down state of LMO-OVs at the E F are prone to forming bonded states, which is advantageous in preventing the release of oxygen. [13] The presence of oxygen vacancies in LMO-OVs significantly impacts the electron spin of both manganese and oxygen, as evident from the results of charge density investigation, which is shown in Figure 6c and e by slicing the crystal plane at the red lines in Figure 6d and f. The charge density of Mn in the white dashed circles in LMO-OVs slightly decreases, indicating a reduced the valence state of manganese, [43] which is consistent with the XPS and XRD refinement results.…”