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 …
Exploring the hydrogen storage in novel perovskite hydrides: A DFT study
This work employs density functional theory calculations to investigate the structural,
hydrogen storage, mechanical, electronic, optical, and bonding characteristics of perovskite …
hydrogen storage, mechanical, electronic, optical, and bonding characteristics of perovskite …
The effect of compressional strain on the physical attributes of Rb3TlCl6 double perovskites: First-principles predictions
Bandgap engineering provides diverse modifications in semiconducting materials which
leads to a wide range of technological applications. In this work, we have employed the …
leads to a wide range of technological applications. In this work, we have employed the …
A precise prediction for the hydrogen storage ability of perovskite XPH3 (X= Li, Na, K) hydrides: First-principles study
Hydrogen storage remains a significant barrier to creating a sustainable hydrogen economy,
as many current materials fail to meet the high safety, efficiency, and capacity requirements …
as many current materials fail to meet the high safety, efficiency, and capacity requirements …
The half-metallicity, thermoelectric and optoelectronic attributes of K2CeB'X6 (B'= Ag, Cu & X= Cl, Br) for spintronics and renewable energies: A spin-polarized DFT …
The distinctive electronic characteristics of half-metallic materials make them exceptional as
they pave the way for innovations in spintronics and other magnetic fields. We predict the …
they pave the way for innovations in spintronics and other magnetic fields. We predict the …
[HTML][HTML] An ab initio study to investigate the physical properties of CsEuX3 (X= Cl, Br, and I) using different Exchange-Correlation potentials
Several exchange–correlation potentials within the framework of Density Functional Theory
(DFT) were used to study the structural, electronic, magnetic, optical, and thermoelectric …
(DFT) were used to study the structural, electronic, magnetic, optical, and thermoelectric …
The Ferromagnetic Character, Mechanical and Optoelectronic Attributes of Rubidium-Based Rb2NaMoX6 (X = Br, I) Double Perovskites: Spin-Polarized …
Magnetic materials possess the capability to generate magnetic fields, which facilitates the
effective conversion of energy, storage of information, and transmission in contemporary …
effective conversion of energy, storage of information, and transmission in contemporary …
A DFT-based determination of the physical attributes of Cs2InBiF6 fluoroperovskite by using multiple potentials
Cesium-based halide double perovskites have wide range of applications, and have
emerged as a promising class of materials in the field of photovoltaic, optoelectronics and …
emerged as a promising class of materials in the field of photovoltaic, optoelectronics and …
Electronic transport properties of Rb2AsAuX6 (X= Cl, Br) halide double perovskites for energy harvesting applications
Herein, we investigated the physical characteristics of two narrow band gap halide double
perovskites (HDPs) Rb 2 AsAuX 6 (X= Cl, Br) by using density functional theory (DFT) …
perovskites (HDPs) Rb 2 AsAuX 6 (X= Cl, Br) by using density functional theory (DFT) …
Numerical Modeling and DFT Study for a CsPbCl3 Lead-Based Perovskite Solar Cell Using Zn-Doped Cu2O as HTL
In recent years, inorganic perovskite solar cells have attracted increasing interest in the field
of photovoltaics. This study focused on the optimization of these cells using CsPbCl3 as the …
of photovoltaics. This study focused on the optimization of these cells using CsPbCl3 as the …