DFT analysis of elastic and optoelectronic properties of Cs2NaXCl6 (X= In, La, Sc, Y) double perovskite compounds
This study employs first-principles Density Functional Theory (DFT) to investigate the
structural, electronic, and optical properties of double perovskites Cs 2 NaXCl 6 (X= In, La …
structural, electronic, and optical properties of double perovskites Cs 2 NaXCl 6 (X= In, La …
Structural, opto-electronic and transport properties of Zintl compound YbZn2Y2 (Y= P, As, Sb, Bi)
Structural, opto-electronic and thermoelectric properties of YbZn 2 Y 2 (Y= P, As, Sb, Bi)
compounds were determined by employing full-potential linearized augmented plane wave …
compounds were determined by employing full-potential linearized augmented plane wave …
Doping-induced band gap tuning in Cs2AgBiBrxCl6− x double perovskites for high frequency optoelectronic applications
Abstract Double halide perovskites Cs 2 AgBiX 6 (X= Cl, Br) are promising optoelectronic
materials due to their non-toxic nature, enhanced stability, and tunable band gaps. This work …
materials due to their non-toxic nature, enhanced stability, and tunable band gaps. This work …
Insights into the Electronic, Mechanical and Thermodynamic properties of pyrochlore oxides A2B2O7: A First-principles Study
Abstract Pyrochlore compounds (A 2 B 2 O 7) have garnered significant importance in
materials research due to their distinctive structural, electronic, and thermal properties …
materials research due to their distinctive structural, electronic, and thermal properties …
Comparative analysis of band gap using different approximations, structural, mechanical and optical behaviour analysis of lead free double halide perovskites using …
M Zafar, M Mudassir, A Ali, M Shakil… - Solid State …, 2025 - Elsevier
Lead-free double perovskite have drawn considerable attention of researchers for
optoelectronic and photovoltaic applications due to their better stability and non-toxicity. In …
optoelectronic and photovoltaic applications due to their better stability and non-toxicity. In …
Uniaxial Strain Engineering of Electronic, Elastic and Optical Properties of Halide Double Perovskites K2NaTIX6 (X = I, Br, and Cl): A DFT Insight
The electronic and optical properties of lead-free halide double perovskites K2NaTIX6 (X=
Cl, Br, and I), with low toxicity and suitable stability, were studied using density functional …
Cl, Br, and I), with low toxicity and suitable stability, were studied using density functional …
Full analysis for the optical properties of the Cs2XInBr6 (X = Cu or Ag) double perovskites using both GW and Bethe–Salpeter approaches
F Negahdari, A Mokhtari, V Soleimanian - Journal of Molecular Modeling, 2025 - Springer
Context Exploration for renewable and environmentally friendly energy sources has become
a major challenge to overcome the depletion of fossil fuels and their environmental hazards …
a major challenge to overcome the depletion of fossil fuels and their environmental hazards …
A pressure tunable optical and thermoelectric properties of Rb2CuSbX6 (X= cl, Br, and I) by FPLAPW+ lo method
The pressure dependencies of the structural, electrical, elastic, optical, and thermoelectric
characteristics of the Halide double perovskites (HDPs) Rb 2 CuSbX 6 (X= Cl, Br, and I) …
characteristics of the Halide double perovskites (HDPs) Rb 2 CuSbX 6 (X= Cl, Br, and I) …
[引用][C] Effect of surface conversion on thermodynamic properties of bulk aluminum oxide (Al2O3) at high pressure and temperature; First principle study
S Ali, X Wang, G Rasool, A Ali, R Ali… - … Journal of Modern …, 2024 - World Scientific
Abstract Aluminum oxide (Al2O3) is a widely used ceramic material known for its high
temperature stability, which makes it valuable in a variety of industrial applications. The …
temperature stability, which makes it valuable in a variety of industrial applications. The …
[引用][C] Unveiling the pressure-induced physical variations in Cs2SnBr6 and Cs2SnCl6: A DFT study
This study employs the FP-LAPW method based on DFT to investigate the structural,
electronic, and optical properties of Cs2SnBr6 and Cs2SnCl6 under a range of pressures up …
electronic, and optical properties of Cs2SnBr6 and Cs2SnCl6 under a range of pressures up …