Investigation of the Structural, Electrical, and Thermoelectric Characteristics of XMnH₃ (X = Na, K, and Rb) Perovskites Hydrogen Storage Using DFT

Abstract

In the present study, the structural, electrical, and thermoelectric properties of the perovskite hydrides XMnH₃ (X = Na, K, and Rb) were investigated using density functional theory (DFT) within the generalized gradient approximation (GGA). The calculations were performed using the Wien2k code, incorporating the BoltzTraP software package for thermoelectric analysis. The zero band gap and the overlap between the valence and conduction bands indicate metallic behavior in all compounds. The thermal conductivity of NaMnH₃, KMnH₃, and RbMnH₃ was found to increase with temperature. These results highlight the potential of XMnH₃ compounds for applications in thermoelectric devices and hydrogen storage, thereby contributing to the advancement of a sustainable hydrogen-based energy economy.