Pressure induced modulations in the optoelectronic properties of Hg2Cl2 compound: insights from the first-principle calculations
S Ghosh, J Chowdhury - Materials Science and Engineering: B, 2022 - Elsevier
Optical properties linked with various phases of Hg 2 Cl 2 crystal under ambient and
different external pressures have been explored in detail from the first-principle calculations …
different external pressures have been explored in detail from the first-principle calculations …
Exploring the Mechanical, Electronic, and Optical Properties of Gallium Based LmGaAs2 (Lm = In, Eu, Ta) Chalcopyrites Implications for Photovoltaic Applications …
KM Albalawi, MM Moharam, EAM Saleh… - Journal of Inorganic and …, 2023 - Springer
In this study, we present the findings of a comprehensive investigation using first-principles
methods to analyze the physical characteristics of the structural, electronic, optical, and …
methods to analyze the physical characteristics of the structural, electronic, optical, and …
First-principles calculations to investigate structural, electronic and optical properties of Cmc21-Ge2As2X (X= S, Se, Te and Po) under pressure effect
R Yang, J Wang, F Wu, Q Wei, M Xue - Journal of Physics and Chemistry of …, 2023 - Elsevier
A group of new compound material G e 2 A s 2 X (X= S, S e, T e, P o) with C mc 2 1 space
group is theoretically studied based on density functional theory (DFT) with GGA methods …
group is theoretically studied based on density functional theory (DFT) with GGA methods …
The structural, stability, electronic, optical and thermodynamic properties of MoX2 (X= S, Se, and Te) under hydrostatic pressures: a plasmon approach and first …
Context The new equations have been developed for the structural and electronic properties
using the plasmon calculations for the first time for 2-D MoX2 structures. Literature shows …
using the plasmon calculations for the first time for 2-D MoX2 structures. Literature shows …
First-principles study of solid-state properties of adrenergic neurotransmitters, orthorhombic noradrenaline, and monoclinic adrenaline
RL Araújo, JX Lima Neto, CA Barboza… - Journal of applied …, 2021 - pubs.aip.org
Using the density functional theory with the approximation of the generalized gradient
approximation, we carried out a theoretical investigation of the structural, optoelectronic …
approximation, we carried out a theoretical investigation of the structural, optoelectronic …
Exploring oxidation mechanism of graphene for insight into its outstanding corrosion resistance in sulfur-containing atmosphere
M Wang, L Ma, S Zhou, H Chen, Z Lu, C Hou - Materials Today …, 2021 - Elsevier
Sulfur and its compounds could accelerate the corrosion and destruction of metallic
materials, while the novel graphene would provide an effective means to protect those …
materials, while the novel graphene would provide an effective means to protect those …
First‐Principles Calculation of Conductivity of Ce‐C Codoped SnO2 Contacts
C Ding, Z Gao, X Hu, Z Yuan - Advances in Condensed Matter …, 2021 - Wiley Online Library
The contact is the core element of the vacuum interrupter of the mechanical DC circuit
breaker. The electrical conductivity and welding resistance of the material directly affect its …
breaker. The electrical conductivity and welding resistance of the material directly affect its …
A First-Principles Study of the Properties for Cmc21-Ge2as2x (X= S, Se, Te and Po)
R Yang, J Wang, F Wu, Q Wei, M Xue - Available at SSRN 4277966 - papers.ssrn.com
A group of new compound material [[EQUATION]] with [[EQUATION]] space group is
theoretically studied based on density functional theory (DFT) with GGA methods. By …
theoretically studied based on density functional theory (DFT) with GGA methods. By …