First-principles study of structural, mechanical, optical, and electronic properties of double perovskite RbBa2Ti3O10 material for photocatalytic applications
First-principles computations are used to investigate the structural, stability, mechanical,
optical, thermal, and electronic characteristics of perovskite material. A novel RbBa 2 Ti 3 O …
optical, thermal, and electronic characteristics of perovskite material. A novel RbBa 2 Ti 3 O …
A precise prediction of structure stability and hydrogen storage capability of KCdH3 perovskite hydride using density functional theory calculations
Perovskite hydrides materials are acknowledged for hydrogen storage due to their high
capacity, reversibility, thermodynamic stability, tunable nature, and potential low-cost …
capacity, reversibility, thermodynamic stability, tunable nature, and potential low-cost …
Spin-polarized analysis of the magneto-electronic, mechanical and optical response of double perovskites Cs2XCeI6 (X= Li, Na): A DFT study
Magnetic double perovskites have garnered significant interest due to their unique magnetic
properties and are promising candidates for various spintronic applications. Spin-polarized …
properties and are promising candidates for various spintronic applications. Spin-polarized …
Effect of bandgap tunability on the physical attributes of potassium-based K2CuBiX6 (X= I, Br, Cl) double perovskites for green technologies
Potassium-based perovskites hold significant potential to revolutionize renewable
technology by enabling more cost-effective and sustainable energy devices. The DFT …
technology by enabling more cost-effective and sustainable energy devices. The DFT …
First-principles analysis to assess the solar water splitting and hydrogen storage capabilities of Cs2XGaH6 (X= Al, Na)
Hydrogen storage has gained popularity recently due to its advantages as an energy
source. Research on hydrogen storage applications primarily focuses on evaluating the …
source. Research on hydrogen storage applications primarily focuses on evaluating the …
Tuning the thermoelectric and optoelectronic attributes of lead-free novel fluoroperovskites Cs2BB'F6 (B= Rb, In, Na and B'= Ir, As, Rh): A first-principles investigation
Cesium-based double perovskite materials have generated significant interest because of
their fascinating prospects in various optoelectronic and thermoelectric uses. In this …
their fascinating prospects in various optoelectronic and thermoelectric uses. In this …
A comprehensive theoretical analysis of the physical attributes of cesium-based Cs2LiTlCl6 double perovskites for eco-friendly technologies
Cesium-based double perovskites exhibit promising optoelectronic and thermoelectric
potential, making them appropriate candidates for efficient and stable renewable energy …
potential, making them appropriate candidates for efficient and stable renewable energy …
Unveiling the mechanical, structural, thermoelectric, and optoelectronic potential of K2NaGaBr6 and K2RbTlBr6 double perovskites for sustainable technologies
Double perovskite halide's remarkable physical qualities and ease of synthesis have drawn
much interest in the past few years. To analyze the structural and thermodynamic stability …
much interest in the past few years. To analyze the structural and thermodynamic stability …
A DFT approach to correlate the physical characteristics of novel chalcopyrites ASbN 2 (A= Li, Na) for green technology
Semiconductor chalcopyrite compounds have been a subject of research interest due to
their diverse range of physical properties that have captured the attention of scientists. In this …
their diverse range of physical properties that have captured the attention of scientists. In this …
First-principles evaluation of lead-free X2NaIO6 (X= Sr, Ba) Double-Perovskite: for optoelectronic and solar cell applications
The standard lead-free double perovskite X 2 NaIO 6 has become a viable alternative for
lead-based perovskites due to its remarkable optoelectronic capabilities, high stability, non …
lead-based perovskites due to its remarkable optoelectronic capabilities, high stability, non …