The complete band representations (BRs) have been constructed in the work of topological
quantum chemistry. Each BR is expressed by either a localized orbital at a Wyckoff site in …

In this paper, we show the effect of monolayers (m and n) on the structural, electronic, optical
and thermoelectric properties of (GaSb) m/(InSb) n (mn: 1-1, 2-2, 3-3 and 3–1) superlattices …

We have explored the mechanical, electronic, optical and thermoelectric properties of p-type
half-Heusler compound BaAgP for the first time using density functional theory based …

The main objective of this research is to provide a comprehensive insight into the optical and
thermoelectric properties of layer structured Ba 2 XS 4 (X= Zr, Hf) for energy harvesting …

In this article, we report the elastic, electronic, optical and thermoelectric properties of
recently synthesized K 2 Cu 2 GeS 4 chalcogenide. The structural parameters are found to …

In this work, we investigated the structural, thermoelectric, optical, and magnetic properties
of the Fe 2 ZrAs Heusler alloy using ab initio calculations based on density functional theory …

This paper focuses on the electronic and thermoelectric properties of monolayer MoS2.
Here, we have examined the structure of MoS2, in which the hole in the center of the …

Knowing the electronic structure of a material is essential in energy applications to
rationalize its performance and propose alternatives. Materials for thermoelectric …

Throughout this study, we have investigated Sb doping's effects on the physical metallurgy
of perovskite BaSnO 3 by employing the first-principles calculations based on the density …

In this paper, we will investigate the structural, electronic, mechanical, magnetic and optical
properties of Heusler Mn2NiAl (MNA) compound using the Perdew–Burke–Ernzerhof …