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

In the present investigation, we examined the structural, elastic, electronic, optical as well as
thermoelectric features of Cs 2 GeSnX 6 (X= Cl, Br) double perovskite compounds …

A first-principles calculation based on DFT investigations on the structural, optoelectronic,
and thermoelectric characteristics of the newly designed pyrochlore oxides La2Tm2O7 (Tm …

This article presents detailed structural, electronic, magnetic, and thermoelectric properties
of two experimentally existing isostructural variant perovskite compounds Tl2NbX6 (X= Cl …

This study employed density functional theory (DFT) embedded in Wien2K code to evaluate
the physical features of the XGeCl3 (X= Rb/Cs) cubic halide perovskites. The structural …

The vacancy-ordered double perovskites are extensively studied for solar cells and
thermoelectric characteristics. Herein, the electronic, mechanical, optical, and transport …

In this article, the physical properties of Ge-based lead-free halide double perovskite
compounds X2GeSnCl6 (X= Na, K) are studied in the framework of density functional theory …

Herein, the calcium based ternary spinel oxides CaX 2 O 4 (X​=​ In, Gd) are brought under
theoretical investigation to study their structural, magnetic, opto-electronic, and …

Currently, producing equipment and goods of all kinds that are economical, energy-efficient,
and ecologically friendly is the main objective. In this study, an attempt has been made to …

Perovskites are a significant class of materials with diverse uses in modern technology. The
structural, electronic, elastic, thermoelectric, and optical properties of RbTiCl3 and CsTiCl3 …