Pioneering sustainable energy solutions with rare-earth nanomaterials: Exploring pathways for energy conversion and storage
Abstract Rare-earth-nanomaterials (RE-NMs) have surged to the forefront of cutting-edge
research, captivating scientists and engineers alike with their unprecedented potential and …
research, captivating scientists and engineers alike with their unprecedented potential and …
Insights into the optoelectronic and thermoelectric properties of defect chalcopyrites XAl2Se4 (X= Zn, Cd, and Hg): A density functional theory approach
In the current study, we employed the full-potential linearized augmented plane wave plus
local orbitals (FP-LAPW+ lo) approach within the density functional theory (DFT) to …
local orbitals (FP-LAPW+ lo) approach within the density functional theory (DFT) to …
Investigating the suitability of pristine and defective C3N monolayer as supercapacitor electrodes: DFT calculations
The possibility of utilizing defected C 3 N monolayers as the electrodes of supercapacitors
(SCs) was investigated in the current study by performing DFT computations. A single …
(SCs) was investigated in the current study by performing DFT computations. A single …
Current-induced spin polarization and spin Hall effect in III-V compounds two-dimensional materials
We construct a multiband k· p Hamiltonian in monolayer and bilayer double-layer
honeycomb III-V compounds including spin-orbit coupling (SOC) based on the invariant …
honeycomb III-V compounds including spin-orbit coupling (SOC) based on the invariant …
First-principles investigations for clustering behavior of W and Co in nickel-based single-crystal superalloys
R Kang, H Wang, B Zhang, X Zhang, D Zhang… - Computational and …, 2025 - Elsevier
In nickel-based single-crystal superalloys, the clustering growth of solute atoms is a potential
form that can generate a greater strengthening effect. Herein, first-principles calculations are …
form that can generate a greater strengthening effect. Herein, first-principles calculations are …
First-principles study on the effect of torsional deformation on WSe2 as an anode material for calcium ion batteries
X Niu, Y Feng - Journal of Molecular Modeling, 2024 - Springer
Context In this paper, the effects of torsional deformation on the electronic properties of
intrinsic WSe2 system and Ca-adsorbed WSe2 system were systematically studied by first …
intrinsic WSe2 system and Ca-adsorbed WSe2 system were systematically studied by first …