Ab-initio investigation of AGeO3 (A = Ca, Sr) compounds via Tran–Blaha-modified Becke–Johnson exchange potential*

Abstract

We employ ab-initio calculations to analyze the mechanical, electronic, optical and also thermoelectric properties associated with AGeO3 (A = Ca, Sr) compounds. The full-potential linearized augmented plane wave (FP-LAPW) technique in the generalized gradient approximation (GGA-PBEsol) and the lately designed Tran–Blaha-modified Becke–Johnson exchange potential are utilized to examine the mechanical and optoelectronic properties respectively. To explore the thermoelectric quality, we use the semi-classical Boltzmann transport theory. The particular structural stabilities regarding AGeO3 (A = Ca, Sr) materials are validated simply by computations from the elastic constants. The energy band structural framework and the density of states are displayed to indicate indirect bandgap under ambient conditions. The particular computed optical attributes that reveal prospective optoelectronic applications are usually elucidated simply by studying ε 1(0) and also E g, which can be connected by means of Penn's design. The optical details uncover the actual suitability to power ranging products. Finally, the BoltzTraP code is executed to analyze the actual thermoelectric properties, which usually presents that the increase of internal temperatures can enhance the electric conductivity, thermal conductivity and also the power factor, whilst Seebeck coefficient decreases. Therefore, the studied materials will also be ideal for thermoelectric products to understand helpful option for alternative energy resources.