Structural, electronic, elastic, and magnetic properties of NaQF3 (Q = ag, Pb, Rh, and Ru) flouroperovskites: A first‐principle outcomes
This study presents some physical properties of fluoroperovskite NaQF3 (Q= Ag, Pb, Rh, and
Ru) compounds computed with the help of the first‐principle study. Fundamental structural …
Ru) compounds computed with the help of the first‐principle study. Fundamental structural …
Appealing perspectives of the structural, electronic, elastic and optical properties of LiRCl 3 (R= Be and Mg) halide perovskites: a DFT study
To enhance the effectiveness of materials, we are motivated to investigate lithium-based
halide perovskites LiRCl3 (where R= Be and Mg) using first-principles techniques based on …
halide perovskites LiRCl3 (where R= Be and Mg) using first-principles techniques based on …
Probing the physical properties of M 2 LiCeF 6 (M= Rb and Cs) double perovskite compounds for prospective high-energy applications employing the DFT framework
Herein, the optoelectronic, structural, thermoelectric, and elastic characteristics of M2LiCeF6
(M= Rb and Cs) double perovskite compounds were investigated using ab initio modeling in …
(M= Rb and Cs) double perovskite compounds were investigated using ab initio modeling in …
Modeling structural, elastic, electronic and optical properties of ternary cubic barium based fluoroperovskites MBaF3 (M= Ga and In) compounds based on DFT
This work presents in detail the Ab-initio computational research work on the structural,
elastic, electronic, and optical properties of Perovskite-type (Halide-Perovskites) barium …
elastic, electronic, and optical properties of Perovskite-type (Halide-Perovskites) barium …
First-principal investigations of electronic, structural, elastic and optical properties of the fluoroperovskite TlLF 3 (L= Ca, Cd) compounds for optoelectronic applications
In this research work, the Tl-based fluoroperovskite compounds TlLF3 (L= Ca, Cd) were
investigated computationally using density functional theory (DFT) to comprehend their …
investigated computationally using density functional theory (DFT) to comprehend their …
[HTML][HTML] First-principles calculations to investigate structural, electrical, elastic and optical characteristics of BWF3 (W= S and Si) fluoroperovskites
This work explains the first-principle computational inquiry of physical features of BWF 3 (W=
S and Si) halide-Perovskites compounds. With the aid of the WIEN2K code, our recent …
S and Si) halide-Perovskites compounds. With the aid of the WIEN2K code, our recent …
Machine learning approach for predicting electrical features of Schottky structures with graphene and ZnTiO3 nanostructures doped in PVP interfacial layer
In this research, for some different Schottky type structures with and without a
nanocomposite interfacial layer, the current–voltage (I–V) characteristics have been …
nanocomposite interfacial layer, the current–voltage (I–V) characteristics have been …
Exploring the exemplary structural, electronic, optical, and elastic nature of inorganic ternary cubic XBaF3 (X= Al and Tl) employing the accurate TB-mBJ approach
This research presents the structural, optical, elastic, and electronic properties of cubic
Barium-based halide-Perovskites in combination with Al and Tl elements of the form XBaF 3 …
Barium-based halide-Perovskites in combination with Al and Tl elements of the form XBaF 3 …
Insight into the structural, elastic, phonon dispersions, and optoelectronic properties of Cs2YXCl6 (X= In, Tl) double perovskites for solar cells and energy conversion …
Due to their lack of lead, stability, and outstanding performance, double perovskites have
emerged as a prominent subject of study in solar cell research. Thus, we present an analysis …
emerged as a prominent subject of study in solar cell research. Thus, we present an analysis …
Investigating the Physical Properties of Thallium-Based Ternary TlXF3 (X = Be, Sr) Fluoroperovskite Compounds for Prospective Applications
In the present work, several properties of fluoroperovskites are computed and examined
through the approximations of trans-and blaha-modified Becke–Johnson (TB-mBJ) and …
through the approximations of trans-and blaha-modified Becke–Johnson (TB-mBJ) and …