DFT analysis of mechanical, thermal, half-metallic, and thermoelectric properties of perovskites PrMnO3 and NdMnO3 ortho-manganite

Abstract

In this study, we present a theoretical investigation of the structural, mechanical, thermal, electronic, magnetic and thermoelectric properties of orthorhombic rare earth perovskites RMnO3 (R=Pr- Nd). We used density functional theory (DFT) and the full-potential linearized augmented-plane wave method (FP-LAPW) as implemented in the WIEN2K package. We found that our proposed compounds are mechanically stable and elastically anisotropic materials. By examining the thermal characteristics of these compounds, we discovered that they exhibit low thermal conductivity, this feature has practical applications in thermal barrier coatings (TBC). Therefore, within both GGA and GGA + U approximations, we found that these materials are half-metal ferromagnetic (HMF) and maintaining their half-metallicity under stress, this suggests that orthorhombic rare earth perovskites RMnO3 might be appropriate for spintronic devices. Finally, we explored the thermoelectric properties as a function of temperatures using Boltzmann transport theory as implemented in the BoltzTrap code.