DFT Analysis of Ba2NbRhO6: A Promising Double Perovskite for Sustainable Energy Applications
Our study employed the full-potential linearized augmented plane wave (FP-LAPW)
approach within the density functional theory (DFT) framework to examine the fundamental …
approach within the density functional theory (DFT) framework to examine the fundamental …
A DFT Approach to Study the Vacancy Ordered lead free Double Inorganic Perovskites Na2PtX6 (X = Cl, Br) for Sustainable Technologies
The structural, optoelectronic, mechanical and thermoelectric features of Na2PtX6 (X= Cl
and Br) for renewable energy applications are inspected by means of density functional …
and Br) for renewable energy applications are inspected by means of density functional …
Impact of halogens modifications on physical characteristics of lead-free hybrid double perovskites compounds Cs2YCuX6 (X= Cl, Br, and I) for energy storage …
The purpose of this study is to examine the structural, electronic, optical, and thermoelectric
features of novel double perovskite Cs 2 YCuX 6 (X= Cl, Br, and I) for the first time in order to …
features of novel double perovskite Cs 2 YCuX 6 (X= Cl, Br, and I) for the first time in order to …
Exploring the structural, elastic, electronic and thermal properties of Ti-Al-Me (Me= Cu, Fe and Ni) alloys by first-principles studies
Y Song, Y Li, Z Zhang, X Zhao, J Tang, J Ni - Scientific Reports, 2024 - nature.com
The welding of titanium alloys is an important topic in today's industrial field, and the
interaction between the solder and the base material is crucial for the quality of the welded …
interaction between the solder and the base material is crucial for the quality of the welded …
Investigating Structural and Electronic Features, Band Gap Modulation, and Optical Absorption in ASnCl₃ (A= Na, K) Perovskites for Optoelectronic Applications
This study uses density functional theory (DFT) within the WIEN2k computational framework
to explore the structural, elastic, and optoelectronic properties of cubic perovskite …
to explore the structural, elastic, and optoelectronic properties of cubic perovskite …
Efficient optical property screening of: Ce (RE=, and Y): Based on activator level position in host band gap
J Cai, H Xu, J Cheng, C Mei, S Li, CZ Wu - Journal of Luminescence, 2025 - Elsevier
Property screening is essential to identify optical materials with desirable luminescent and
thermal properties for specific applications under various conditions. As promising …
thermal properties for specific applications under various conditions. As promising …
[HTML][HTML] Modelling of structural, mechanical, electronic, and optical properties of Rb2TlXF6 (X= Ir, Rh) double perovskite compounds through density functional theory
W Ullah, N Rahman, M Husain, WM Almalki… - Results in Physics, 2025 - Elsevier
This study utilizes density functional theory (DFT) with the Tran–Blaha modified Becke–
Johnson (TB-mBJ) exchange potential in the WIEN2k framework to comprehensively …
Johnson (TB-mBJ) exchange potential in the WIEN2k framework to comprehensively …
Pressure induced tunable physical properties of cubic KHgF3 fluoro-perovskite: A first principle study
AK Datta, MK Hossain, SMA Haque, AJ Sakib… - Inorganic Chemistry …, 2024 - Elsevier
The structural, electronic, optical, mechanical, and thermodynamic properties of KHgF 3
perovskite under various hydrostatic pressures are examined in this study in the framework …
perovskite under various hydrostatic pressures are examined in this study in the framework …
Pressure-induced physical properties of lead-free double perovskite oxides La2NiMnO6 for optoelectronic applications
ML Ali, SN Mim, Z Hossain, M Alam, H Maruf - Optical and Quantum …, 2025 - Springer
Recently, lead-free double perovskites have gathered significant attention in the research
community for their unique way of behaving, and multipurpose applications in memory …
community for their unique way of behaving, and multipurpose applications in memory …