The first-principles calculations are used for a comprehensive study of the novel halide
double perovskites by using the CASTEP code which is based on DFT. The correlational …

Cesium halide double-perovskites (Cs 2 AgCrX 6; X= Cl, Br, and I) have been investigated
for potential applications in optoelectronic devices. Density functional theory (DFT) has been …

Structural geometry, electronic band gaps, density of states, optical and mechanical
properties of double perovskite halides Cs _2 InBiX _6 (X= F, Cl, Br, I) are investigated using …

Since the unexpected accelerated discovery of half-metallic perovskites is continuously on
the rise both from basic sciences and application-oriented sides. Herein, for the first time in …

In this article, elpasolite perovskites, Cs 2 NaMCl 6 (M= In, Tl, Sb, Bi), are investigated using
density functional theory (DFT). Structural properties like lattice constants and bond lengths …

A precise and systematic analysis for A2BCl6 [(A= Cs; B= Se, Sn, Te, Ti, Zr) and (A= K; B=
Pd, Pt, Sn)] is performed to investigate structural stability as well as optical and electrical …

Copper based halide-perovskites ACuF 3 (A= Mg and Ca) have been studied for potential
application as an electrode material. Structural, electronic, elastic and optical properties of …

The outcomes of computational study of electronic, magnetic and optical spectra for A2BX6
(A= Rb; B= Tc, Pb, Pt, Sn, W, Ir, Ta, Sb, Te, Se, Mo, Mn, Ti, Zr and X= Cl, Br) materials have …

Structural, elastic, electronic and optical properties of zinc-chalcogenides (viz. ZnX, X= S, Se
and Te) are studied in zinc-blende structure under hydrostatic pressure using the full …

Recently, a single layer of carbon phosphide allotropes were theoretically investigated and
show finite energy band gap and high carrier mobility to attract rapidly growing interests …