A first-principles study to investigate the physical properties of Sn-based hydride perovskites XSnH3 (X= K, Li) for hydrogen storage application
Based on density functional theory, the present study used the Cambridge serial total energy
package code to figure out the structural, electronic, magnetic, optical, and mechanical …
package code to figure out the structural, electronic, magnetic, optical, and mechanical …
Investigation of heavy thallium perovskites TlGeX3 (X= Cl, Br and I) for optoelectronic and thermoelectric applications: A DFT study
The present investigation aims to explore the structural, electronic, elastic, optical and
thermoelectric properties of germanium-based heavy thallium halide perovskites TlGeX 3 …
thermoelectric properties of germanium-based heavy thallium halide perovskites TlGeX 3 …
Structural, electronics, magnetic, optical, mechanical and hydrogen storage properties of Ga‐based hydride‐perovskites XGaH3 (X = K, Li)
M Usman, J ur Rehman, MB Tahir… - International Journal of …, 2022 - Wiley Online Library
The present study investigates some physical properties of KGaH3 and LiGaH3 whose
lattice parameters and band gap match well with a previous study involving Ga‐based …
lattice parameters and band gap match well with a previous study involving Ga‐based …
Ab initio study of structural, elastic, electronic, optical and thermoelectric properties of cubic Ge-based fluoroperovskites AGeF3 (A= K, Rb and Fr)
Structural, elastic, electronic, optical and thermoelectric properties of fluoroperovskites AGeF
3 (A= K, Rb, and Fr) have been investigated using Density Functional Theory (DFT) …
3 (A= K, Rb, and Fr) have been investigated using Density Functional Theory (DFT) …
Scrutinize the physical attributes of thermodynamically and elastically stable double perovskite oxides Ba2CdXO6 (X= Mo, U) for optoelectronics, photocatalytic and …
Perovskite oxides offer a rich playground for researchers due to their versatile properties,
which make them valuable in diverse applications. We studied the stable phases of Ba 2 …
which make them valuable in diverse applications. We studied the stable phases of Ba 2 …
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 …
First-principles calculations on structural, electronic, elastic, optical and thermoelectric properties of thallium based chloroperovskites TlMCl3 (M= Zn and Cd)
S Bouhmaidi, A Azouaoui, N Benzakour… - Computational …, 2022 - Elsevier
In this work, we have studied the structural, electronic, elastic, optical and thermoelectric
properties of Tl-based chloroperovskite materials TlMCl 3 (M= Zn and Cd) in the cubic …
properties of Tl-based chloroperovskite materials TlMCl 3 (M= Zn and Cd) in the cubic …
Strong anharmonicity and high thermoelectric performance of cubic thallium-based fluoride perovskites TlXF 3 (X= Hg, Sn, Pb)
State-of-the-art first-principles calculations are performed to investigate the thermoelectric
transport properties in thallium-based fluoride perovskites TlXF3 (X= Hg, Sn, Pb) by …
transport properties in thallium-based fluoride perovskites TlXF3 (X= Hg, Sn, Pb) by …
A DFT study of structural and electronic properties of cubic thallium based fluoroperovskites TlBF3 (BGe, Sn, Pb, Zn, Cd, Hg, Mg, Ca, Sr, Ba)
RK Pingak - Computational Condensed Matter, 2022 - Elsevier
This study aims to use Density Functional Theory (DFT) to investigate structural and
electronic properties of cubic fluoroperovskites TlBF 3 (B= Ge, Sn, Pb, Zn, Cd, Hg, Mg, Ca …
electronic properties of cubic fluoroperovskites TlBF 3 (B= Ge, Sn, Pb, Zn, Cd, Hg, Mg, Ca …