Prediction of structural, elastic, electronic and thermoelectric properties of the Rb3CuO and Rb3AgO anti-perovskites

Abstract

The Structural, elastic and electronic and thermoelectric properties of anti-perovskites Rb3AgO and Rb3CuO compounds have been investigated using the full potential linearised augmented plane waves (FP-LAPW) method based on the density functional theory (DFT) implemented in the wien2k code. The analysis of the structural and elastic properties of Rb3AgO and Rb3CuO antiperovskites compounds were performed with mean of the generalized gradient potential approximation developed by Perdew–Burke–Ernzerhof (GGA-PBE) while the electronic and thermoelectric properties have been calculated using the GGA-PBE + TBmBJ approximation. In all calculations the spin-orbit coupling correction is tested which revealed it insignificant effect on the electronic properties and the related properties. These materials are found to be indirect narrow band gap semiconductors and exhibit good thermoelectric performance with a figure of merit ZTe ∼1. On the other hand, investigation of the phonon dispersion and the formation energy indicate the possible synthesize of these materials. In the absence of other theoretical and experimental results for Rb3AgO and Rb3CuO, this work is considered as a first prediction.