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 …
Lattice dynamics, mechanical stability and electronic structure of Fe-based Heusler semiconductors
The structural and mechanical stability of Fe2TaAl and Fe2TaGa alloys along with the
electronic properties are explored with the help of density functional theory. On applying …
electronic properties are explored with the help of density functional theory. On applying …
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 …
Analysis of structural, elastic and optoelectronic properties of indium-based halide perovskites InACl3 (A= Ge, Sn, Pb) using density functional theory
S Khan, N Mehmood, R Ahmad, A Kalsoom… - Materials Science in …, 2022 - Elsevier
The structural, electronic, and optical properties of inorganic indium-based halide
perovskites with new composition InACl 3 (A= Ge, Sn, and Pb) are investigated in this work …
perovskites with new composition InACl 3 (A= Ge, Sn, and Pb) are investigated in this work …
Density functional theory investigation on structural, mechanical, electronic and vibrational properties of Heusler alloys AlXIr2 (X= Co, Cr, Cu, Fe and Zn)
This study focuses on the detailed investigation of full-Heusler AlXIr 2 (X= Co, Cr, Cu, Fe and
Zn) alloys. A first-principal plane-wave pseudopotential method based on density functional …
Zn) alloys. A first-principal plane-wave pseudopotential method based on density functional …
Computational evaluation of comprehensive properties of MgX3H8 (X= Sc, Ti and Zr) as effective solid state hydrogen storage materials
In this study, structural, mechanical, electronic, dynamic, thermodynamic and hydrogen
storage properties of MgX 3 H 8 (X= Sc, Ti, Zr) were investigated by means of density …
storage properties of MgX 3 H 8 (X= Sc, Ti, Zr) were investigated by means of density …
Computational study of inorganic halide cubic perovskite KMnX3 (X= Cl, Br) for energy harvesting applications
Nowadays, halide perovskites being an exciting class of materials with bountiful features
have gained enormous research focus (theoretical and experimental) by the scientists …
have gained enormous research focus (theoretical and experimental) by the scientists …
[HTML][HTML] First-principles study of structural, electronic, elastic, thermodynamic and optical properties of topological superconductor LuPtBi
The structural, electronic, elastic, mechanical, thermodynamic and optical properties of
LuPtBi half-Heusler compound have been demonstrated thoroughly in this study for the first …
LuPtBi half-Heusler compound have been demonstrated thoroughly in this study for the first …
Exploring the potential of inorganic cubic halide perovskites RbSrM3 (M= Cl, Br) for advanced optoelectronic applications: A DFT study
Halide perovskites, being a large family attained researchers focus for multiple targets
because of their outstanding properties and flexible chemistry. In this study, density …
because of their outstanding properties and flexible chemistry. In this study, density …
Analyzing the physical properties of Half-Heusler RNiSb (R= Sc, Y) for optoelectronic and thermoelectric applications based on first-principles theories
In this study, we investigated the RNiSb (R= Sc, Y) half-Heusler material for various
properties including structural, electronic, mechanical, elastic anisotropic, optical, and …
properties including structural, electronic, mechanical, elastic anisotropic, optical, and …