Epitaxial growth of main group monoelemental 2D materials
Since the discovery of graphene, 2D materials have attracted significant attention for their
unique properties. Monoelemental 2D materials (ME2DMs) are of particular interest …
unique properties. Monoelemental 2D materials (ME2DMs) are of particular interest …
Present advances and perspectives of broadband photo-detectors based on emerging 2D-Xenes beyond graphene
As an excellent optical device, photodetectors have many important applications, such as
communication technology, display technology, scientific measurement, fire monitoring …
communication technology, display technology, scientific measurement, fire monitoring …
First-principles prediction of structure, energetics, formation enthalpy, elastic constants, polarization, and piezoelectric constants of AlN, GaN, and InN: Comparison of …
A Zoroddu, F Bernardini, P Ruggerone, V Fiorentini - Physical Review B, 2001 - APS
A number of diverse bulk properties of the zinc-blende and wurtzite III-V nitrides AlN, GaN,
and InN, are predicted from first principles within density-functional theory using the plane …
and InN, are predicted from first principles within density-functional theory using the plane …
Nonlocal orbital-free kinetic energy density functional for semiconductors
We propose a nonlocal kinetic energy density functional (KEDF) for semiconductors based
on the expected asymptotic behavior of its susceptibility function. The KEDF's kernel …
on the expected asymptotic behavior of its susceptibility function. The KEDF's kernel …
Modeling of compound semiconductors: Analytical bond-order potential for Ga, As, and GaAs
An analytical bond-order potential for GaAs is presented, that allows one to model a wide
range of properties of GaAs compound structures, as well as the pure phases of gallium and …
range of properties of GaAs compound structures, as well as the pure phases of gallium and …
Large anisotropic adatom kinetics on nonpolar GaN surfaces: Consequences for surface morphologies and nanowire growth
L Lymperakis, J Neugebauer - Physical Review B—Condensed Matter and …, 2009 - APS
The diffusion barriers of Ga and N adatoms on the nonpolar a-and m-plane surfaces have
been studied employing density-functional theory calculations. Our calculations reveal a …
been studied employing density-functional theory calculations. Our calculations reveal a …
Cohesive properties of group-III nitrides: A comparative study of all-electron and pseudopotential calculations using the generalized gradient approximation
We compare the performance of generalized gradient approximations (GGA's) and the local-
density approximation (LDA) in density-functional calculations of the cohesive properties of …
density approximation (LDA) in density-functional calculations of the cohesive properties of …
Structures, Bonding Analyses and Reactivity of a Dicationic Digallene and Diindene Mimicking trans‐bent Ditetrylenes
A Barthélemy, H Scherer, M Daub… - Angewandte Chemie …, 2023 - Wiley Online Library
The reaction of bisdicyclohexylphosphinoethane (dcpe) and the subvalent MI sources [MI
(PhF) 2][pf](M= Ga+, In+;[pf]−=[Al (ORF) 4]−; RF= C (CF3) 3) yielded the salts [{M (dcpe)} …
(PhF) 2][pf](M= Ga+, In+;[pf]−=[Al (ORF) 4]−; RF= C (CF3) 3) yielded the salts [{M (dcpe)} …
Size Dependent Phase Transformation of Liquid Gallium
J Liu, L Song, Z He, S Wang, W Zhang, H Yang, F Li… - Small, 2024 - Wiley Online Library
As the most popular liquid metal (LM), gallium (Ga) and its alloys are emerging as functional
materials due to their unique combination of fluidic and metallic properties near room …
materials due to their unique combination of fluidic and metallic properties near room …
Can orbital-free density functional theory simulate molecules?
Orbital-free density functional theory (OFDFT), with its attractive linearly scaling computation
cost and low prefactor, is one of the most powerful first principles methods for simulating …
cost and low prefactor, is one of the most powerful first principles methods for simulating …