The structural, mechanical, and electronic properties of perovskite molybdates are a topic of
frequent study in materials science. In this study, the influence of Mg doping on the physical …

The electronic structure, optical and thermoelectric properties of Ba 3 B (Nb, Ta) 2 O 9 are
investigated by first-principal calculation based on the density functional theory implemented …

Structural parameters, electronic band structure, optical spectra, and thermoelectric
properties of trigonal Ba3B (Nb, Ta) 2O9 (B═ Sr, Mg, Ca, Hg, Zn, Fe, Ni, Mn, Co, and Ca) …

In this study, the structural, optoelectronic, thermodynamic, and thermoelectric properties of
ABO 3 (A= Cs, Rb and B= Ta, Nb) perovskite alloy are predicted. The full potential-linearized …

Using the density functional theory methodology, we have thoroughly examined KRu4As12
and KRu4Sb12 skutterudites, including their structural, electronic, mechanical, transport …

Density functional theory is used to explore structural, elastic, and mechanical properties of
SrLiF 3, SrNaF 3, SrKF 3 and SrRbF 3 fluoroperovskite compounds by means of an ab-initio …

Perovskite-based solar cells are becoming a subject of interest in photovoltaic research
area, owing to their high efficiency, abundance, and low cost. In this work, we report the …

We report the structural, elastic, mechanical, electronic, magnetic and thermoelectric
properties of europium based cubic perovskites, EuCrO 3 via precise spin-polarized density …

Using first-principles electronic structure calculations, we studied the electronic and
thermoelectric properties of SrTiO3 based oxide materials and their nanostructures of …

Thorium pnictides, besides their simple electronic structure, have been in the spotlight
because of unique mechanical, electronic, and thermal properties. In this paper, we report …