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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 …
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 …
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 …
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 …
Theoretical investigations of double perovskites Rb2YCuX6 (X= Cl, F) for green energy applications: DFT study
Double perovskites, which have remarkable performance, great stability, environmental
friendliness, and are Pb-free, are emerging materials for solar cells and thermoelectric …
friendliness, and are Pb-free, are emerging materials for solar cells and thermoelectric …
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 …
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 …
First-principles calculations to investigate structural, dynamical, thermodynamic and thermoelectric properties of CdYF3 perovskite
The thermoelectric and thermodynamic characteristics of CdYF 3 were examined for the first
time using the density functional theory (DFT) framework within the generalized gradient …
time using the density functional theory (DFT) framework within the generalized gradient …
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 …
[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 …