MoS2/Mayenite Electride Hybrid as a Cathode Host for Suppressing Polysulfide Shuttling and Promoting Kinetics in Lithium–Sulfur Batteries
N Thatsami, P Tangpakonsab, P Sikam… - … Applied Materials & …, 2024 - ACS Publications
The commercial viability of emerging lithium–sulfur batteries (LSBs) remains greatly
hindered by short lifespans caused by electrically insulating sulfur, lithium polysulfides (Li2S …
hindered by short lifespans caused by electrically insulating sulfur, lithium polysulfides (Li2S …
Properties of typical non-metallic inclusions in steel: First-principles calculations
H Liu, S Zhang, J Zhang, Q Ren, L Zhang… - Materials Today …, 2023 - Elsevier
Based on the density functional theory of the first-principles calculation, properties of non-
metallic inclusions in steel were calculated, including structural properties such as the …
metallic inclusions in steel were calculated, including structural properties such as the …
[HTML][HTML] Theoretical study of CaO, CaS and CaSe via first-principles calculations
MMA Salam - Results in Physics, 2018 - Elsevier
Abstract ab initio Calculations were performed to study the properties of CaO, CaS and
CaSe alkaline earth chalcogenides in the B1 (NaCl) and B2 (CsCl) phases. The calculations …
CaSe alkaline earth chalcogenides in the B1 (NaCl) and B2 (CsCl) phases. The calculations …
High-temperature dust formation in carbon-rich astrophysical environments
G Libourel, M Mokhtari, VJ Rohani, B Bourdon… - Nature …, 2024 - nature.com
Condensation processes, which are responsible for the main chemical differences between
gas and solids in the Galaxy, are the major mechanisms that control the cycle of dust from …
gas and solids in the Galaxy, are the major mechanisms that control the cycle of dust from …
The structural, electronic and optical response of IIA–VIA compounds through the modified Becke–Johnson potential
The structural, electronic and optical properties of IIA–VIA compounds are performed, by
using the full-potential linearized augmented plan wave (FP-LAPW) method within DFT, by …
using the full-potential linearized augmented plan wave (FP-LAPW) method within DFT, by …
Insight into the structural, elastic and electronic properties of tetragonal inter-alkali metal chalcogenides CsNaX (X= S, Se, and Te) from first-principles calculations
To investigate the structural, elastic and electronic properties of the tetragonal inter-alkali
metal chalcogenides CsNaX (X= S, Se, and Te), we have applied the full-potential linearized …
metal chalcogenides CsNaX (X= S, Se, and Te), we have applied the full-potential linearized …
High pressure induced structural, elastic and electronic properties of Calcium Chalcogenides CaX (X= S, Se and Te) via first-principles calculations
We present an ab initio study of the structural, elastic and electronic properties of CaX (X= S,
Se and Te) compounds. In order to describe the properties of these materials rather well, the …
Se and Te) compounds. In order to describe the properties of these materials rather well, the …
First-principle predictions of electronic properties and half-metallic ferromagnetism in vanadium-doped rock-salt CaS
The objective of this study is to theoretically investigate the electronic, structural and
magnetic properties of calcium sulfide (CaS) doped with transition metal vanadium (V) at …
magnetic properties of calcium sulfide (CaS) doped with transition metal vanadium (V) at …
Ab-initio study of the structural, linear and nonlinear optical properties of CdAl2Se4 defect-chalcopyrite
The complex density functional theory (DFT) calculations of structural, electronic, linear and
nonlinear optical properties for the defect chalcopyrite CdAl2Se4 compound have been …
nonlinear optical properties for the defect chalcopyrite CdAl2Se4 compound have been …
First-Principles investigations on structural, elastic, and thermodynamic properties of CaX (X= S, Se, and Te) under pressure
R Maizi, AG Boudjahem, M Boulbazine - Russian Journal of Physical …, 2019 - Springer
We have investigated the structural, elastic and thermodynamic properties of CaX (X= S, Se,
and Te) using first-principles calculations. The exchange-correlation functional employed is …
and Te) using first-principles calculations. The exchange-correlation functional employed is …