Multi-functional lead-free Ba2XSbO6 (X= Al, Ga) double perovskites with direct bandgaps for photocatalytic and thermoelectric applications: A first principles study
M Naseri, DR Salahub, S Amirian… - Materials Today …, 2023 - Elsevier
In this paper, the structural formability, electronic, optical, and thermoelectric properties of Ba
2 XSbO 6 (X= Al, Ga) double perovskite oxides are investigated with density functional …
2 XSbO 6 (X= Al, Ga) double perovskite oxides are investigated with density functional …
Detail computational study about the structural, electronic, optical, and mechanical properties of RbVX 3 (Cl, Br, I) halide perovskite materials
The non-toxic nature of lead-free materials with cubic perovskite structure has attracted the
researcher's attention, and huge work is ongoing for the search of such materials …
researcher's attention, and huge work is ongoing for the search of such materials …
Structural, Electronic and Optical Properties of Titanium Based Fluoro-Perovskites MTiF3 (M = Rb and Cs) via Density Functional Theory Computation
This study reports the theoretical investigations on the structural, electronic, and optical
properties of titanium-based fluoro-perovskites MTiF3 (M= Cs and Rb) using density …
properties of titanium-based fluoro-perovskites MTiF3 (M= Cs and Rb) using density …
First-principles calculations to investigate structural, dynamical, thermodynamic and thermoelectric properties of CdYF3 perovskite
M Manzoor, D Behera, S Chowdhury, R Sharma… - Computational and …, 2022 - Elsevier
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 …
Effect of doping titanium ions on semi‐conducting behavior, photovoltaic, and thermoelectric perovskite‐type oxides VSc1−xTixO3: Ab‐inito study
NT Mahmoud, AA Mousa… - International Journal of …, 2022 - Wiley Online Library
Doping titanium's ions on perovskite‐type oxides as VTixSc1− xO3; changes the semi‐
conducting behavior as well as magnetic, optical, and thermoelectric properties of VScO3 …
conducting behavior as well as magnetic, optical, and thermoelectric properties of VScO3 …
The stability, mechanical, electronic, and thermal features of the new superhard double transition-metal mono-nitrides and mono-carbides compounds
The main objective of this study was to carry out a DFT investigation on the structural
stability, mechanical, electronic, and thermal properties of the new superhard double …
stability, mechanical, electronic, and thermal properties of the new superhard double …
Insight into the structural, optoelectronic, and elastic properties of AuXF3 (X = Ca, Sr) fluoroperovskites: DFT study
This research paper presents a thorough investigation of the structural, elastic, electronic,
and optical properties of AuXF3 (X= Ca, Sr) compounds using density functional theory …
and optical properties of AuXF3 (X= Ca, Sr) compounds using density functional theory …
Computational investigation of Ba2ZrTiO6 double perovskite for optoelectronic and thermoelectric applications
In recent years, double perovskite oxides have been considered as highly promising
electrode materials, with use in different energy production applications. Proposing new …
electrode materials, with use in different energy production applications. Proposing new …
Insight into the Structural, Electronic, Elastic, Optical, and Magnetic Properties of Cubic Fluoroperovskites ABF3 (A = Tl, B = Nb, V) Compounds: Probed by DFT
This work displays the structural, electronic, elastic, optical, and magnetic properties in spin-
polarized configurations for cubic fluoroperovskite ABF 3 (A= Tl, B= Nb, V) compounds …
polarized configurations for cubic fluoroperovskite ABF 3 (A= Tl, B= Nb, V) compounds …
First principal investigations to explore the half-metallicity, structural, mechanical, and optoelectronic properties of sodium-based fluoroperovskites NaYF3 (Y= Sc and …
A theoretical investigation was conducted on Na-based fluoro-perovskites NaYF 3 (Y= Sc,
Ti) to examine their structural, optical, electronic, and mechanical characteristics for the first …
Ti) to examine their structural, optical, electronic, and mechanical characteristics for the first …