Computer simulations within the framework of density functional theory are performed to
study the electronic, dynamic, elastic, magnetic, and thermoelectric properties of a newly …

Owing to their excellent thermal stability, non-toxicity, and low cost, oxide-based
thermoelectric materials have considerably expanded research interests and industrial …

The present investigation aims to explore the structural, electronic, elastic, optical and
thermoelectric properties of germanium-based heavy thallium halide perovskites TlGeX 3 …

For first time, the magneto‐electronic structure with thermoelectric and mechanical
properties of lanthanum‐based double perovskite La2CuMnO6 are investigated, using first …

The bonding nature, structural, electrical, and optical properties of Rb 2 NaCoF 6 has been
investigated using density functional theory (DFT) calculations in this communication. The …

Density‐functional theory based, first‐principles spin‐polarized calculations of the structural,
electronic, magnetic, optical, and thermoelectric characteristics of K2OsX6 (X= Cl, Br) are …

The linear wave augmented plane waves method at full potential using the functional
density theory and applying the approximation methods “GGA-PBE, PBE-sol, mBJ and …

Context In this study, we predict the stability, elastic, electronic and optical properties of
double perovskite (DP) Cs2CuIrF6. The detailed investigation of electronic structure and …

First principles calculations on structural, electronic, magnetic and thermoelectric properties
of newly synthesized perovskite Sr 2 HoNbO 6 are carried out at the behest of much reliable …

DFT based structural optimizations and cohesive energies of novel Co-based Heusler
compounds confirm the stability of these alloys in L2 1 phase (Cu 2 MnAl prototype). Later …