The present study contains the information about the spin polarization, structural, optical and
mechanical behavior of KXF 3 (X= Ir, Rh) compounds, which were ascertained using method …

Recently, inorganometallic halide perovskite semiconductors have emerged as promising
candidate for novel industrial demands like optoelectronic devices and photovoltaic (PV) …

Transition-metal-based halide double perovskites constitute a new fascinating playground
for investigating the deep relationship between the crystal structure, unique physical …

The structural stability, elastic, optoelectronic, and thermoelectric characteristics of anti‐
perovskites Na3XO (X= Cu, Ag) have been studied using density functional theory (DFT) …

In this study we have performed DFT based calculations on lead-free Na 2 MoXO 6 (X= Si,
Ge, and Sn) double perovskites (DPs) for photovoltaic and optoelectronic applications …

The spin-polarized full-potential linearized augmented plane wave (FP-LAPW) approach
based on density functional theory (DFT) is used to investigate the structural, electronic …

First-principles density functional theory (DFT)-based calculations were performed to
investigate the structural, magnetic, electronic, optical and mechanical properties of two …

Recent research studies have generated stable lead-free inorganic double perovskites
halides (A 2 TX 6), replacing Pb 2+-containing compounds' risky and unstable structures …

Based on DFT-GGA, we investigate the structural, optoelectronic, and thermoelectronic
properties of half-Heusler alloys TScSb (T= Ni, Pd, Pt). The optimizations confirm that TScSb …

Inorganic transition-metal materials have attracted widespread attention in the field of opto-
spintronics technology due to their unique optical and electronic structures. Tuning the …