The properties of K 2 NaMCl 6 (M: Cr, Fe) are simulated using density functional theory. The
exchange-correlation potential of halide perovskites is projected by generalized gradient …

In this paper, we report a density functional theory (DFT) calculation study based on the full
potential linear augmented plane wave (FP-LAPW) to discuss the mechanical stability as …

Owing to their ecological integrity, non-toxicity, and outstanding performances, Double-
Halide perovskites have been vigorously promoted as sustainable alternatives for …

Metal-halide perovskite (PVK) materials have been the subject of investigation in the
photovoltaic community because of their remarkable optoelectronic characteristics …

Lead free halide double perovskites (HDPs) have attracted significant interest of the
scientific community owing to their better stability, low cost, and eco-friendly nature, and high …

In this study, the structural stability, electronic, optical, and thermoelectric properties of K 2
(Se, Te) Br 6 halide double perovskites were investigated using first-principles calculations …

Double halide perovskites containing halides have garnered considerable attention as
efficient semiconductors suitable for thermoelectric and optoelectronic applications due to …

Vacancy-ordered halide perovskites have gained considerable attention from researchers
regarding non-traditional energy harvesting applications like solar cells and thermoelectric …

Abstract Herein, we employed Density Functional Theory (DFT) to comprehensively
investigate pristine γ-CuI properties under two computational schemes: Generalized …

Double perovskite oxide semiconductors possess advantageous properties such as straight
bandgaps and tetragonal symmetry, which make them promising candidates for enhancing …