Investigations of stable lead-free perovskites have ignited an increasing interest in
overcoming lead-based perovskites' instability and toxicity problems. This study thoroughly …

This paper presents a thorough first-principles investigation of the physical attributes of the
double perovskite (DP) oxide, Sr2ScBiO6. The calculated lattice constant and the bond …

This paper presents a computational analysis of some physical properties of Ba 2 YBiO 6
double perovskite, using full potential density functional theory (DFT) calculations. Our study …

The investigations on the physical properties of the Ba 2 NaIO 6 double perovskite, in this
work, are presented. These investigations are carried out using WIEN2k computational code …

Abstract Double perovskites Cs 2 BB'H 6 (B= Al, Na and B'= Tl, In) have been scrutinized by
employing density functional theory to calculate their electronic structures, thermodynamic …

Lead-free perovskite halides offer a promising alternative due to the successful replacement
of lead-based perovskites in various applications. Density functional theory simulations have …

A fascinating novelclass of double perovskites materials with interesting optoelectronic and
transport features have been discovered. In the current study, optoelectronics and the …

We present a comprehensive first-principles study on the physical properties of the lead-free
double perovskites halides, Cs 2 LiYX 6 (X= Br, I). Our calculated results of lattice constants …

Computational investigations, concerning structural, elastic, electronic, optical, and
thermometric properties of the MgLu 2 X 4 (X= S, Se) spinel compounds are performed. The …

The density functional theory (DFT) was employed to investigate the influence of externally
applied pressure ranging from 0 to-35 GPa on the structural, electronic, elastic …