Ab-initio Study of the Structural, Electronic, Optical, Thermal properties and Structural Stability of III-V ternary Semiconductors and double perovskites by the FP-LAPW

Abstract

Through our work, we investigate the properties of YN1-xSbxternary alloys in which (Y: B, Al and Ga) while x represent the Sb concentration (x=0, 0.25, 0.5, 0.75 and 1) in addition to Sr2NaXO6 (X = Cl, Br, and I) double perovskites thought the Wien2k code package based on Density Functional Theory (DFT). This is achieved by full potential linearized augmented plane wave (FP-LAPW) method. A detailed and systematic analysis of the structural, electronic, optical, elastic and thermal properties in addition to thermoelectric properties for double oxide perovskite has been carried. Structural optimization, transition phase, thermal and elastic constant calculations were performed using the WC-GGA potential for YN1-xSbx alloys and PBEsol exchange–correlation functional forSr2NaXO6 (X = Cl, Br, and I) double perovskites. While the KTB-mBJ potential was employed to accurately, describe the electronic, thermoelectric, and optical properties. In addition, the WC-GGA and TB-mBJ scheme was used to further validate and refine the electronic band structure analysis. The elastic constants were calculated to verify the mechanical stability and determine the mechanical properties.The effect of temperature on the lattice constant, bulk modulus, heat capacity, and Debye temperature was also investigated. Our work demonstrates a high consistency between our calculated results and both available experimental data and previous theoretical studies. Therefore, we expect this research to represent a significant scientific contribution providing a valuable reference for future studies, as well as inspiring and facilitating subsequent experimental investigations