Results 11 to 20 of about 120,383 (265)
First-Principles Calculation of Transport Coefficients [PDF]
Physical Review Letters, 1998 four pages, including four ...
Alfe D, Gillan MJ
openaire +4 more sources
First-principles calculations of quartz-coesite interfaces. [PDF]
J Appl CrystallogrAtomistic interface structures compatible with periodic boundary conditions for the strain-induced subsolidus martensitic transition between quartz and coesite have been investigated. We identified layers of atoms that remained unchanged in terms of neighbor interactions throughout the transformation.
Schaffrinna T, Milman V, Winkler B.
europepmc +3 more sources
First principles semiclassical calculations of vibrational eigenfunctions [PDF]
The Journal of Chemical Physics, 2011 Vibrational eigenfunctions are calculated on-the-fly using semiclassical methods in conjunction with ab initio density functional theory classical trajectories. Various semiclassical approximations based on the time-dependent representation of the eigenfunctions are tested on an analytical potential describing the chemisorption of CO on Cu(100).
M. Ceotto +3 more
openaire +5 more sources
Results in Physics, 2023 Recently, the experimentally fabricated van der Waals bilayer heterostructure of WSe2/SnS2 was found to possess excellent electronic and optoelectronic applications in p-n diode, photodetector and transistor (Yang et al., Nat.
Cong Wang +3 more
doaj +1 more source
The electrochemical interface in first-principles calculations
Surface Science Reports, 2020 First-principles predictions play an important role in understanding chemistry at the electrochemical interface. Electronic structure calculations are straightforward for vacuum interfaces, but do not easily account for the interfacial fields and solvation that fundamentally change the nature of electrochemical reactions. Prevalent techniques for first-
Kathleen, Schwarz +1 more
openaire +3 more sources
International Journal of Electrochemical Science, 2020 The regulation of the electrocatalytic activity of an iridium surface using a plasma activation treatment process has been studied experimentally and using first-principles calculations.
Yao Liang +3 more
doaj +1 more source
Optical Properties of Graphene/MoS2 Heterostructure: First Principles Calculations
Nanomaterials, 2018 The electronic structure and the optical properties of Graphene/MoS2 heterostructure (GM) are studied based on density functional theory. Compared with single-layer graphene, the bandgap will be opened; however, the bandgap will be reduced significantly ...
Bin Qiu +5 more
doaj +1 more source
Intermediate Band Studies of Substitutional V2+, Cr2+, and Mn2+ Defects in ZnTe Alloys
Applied Sciences, 2020 We present first-principles total-energy density functional calculations to study the intermediate band states of substitutional V2+, Cr2+, and Mn2+ ions in ZnTe alloys.
Jen-Chuan Tung +2 more
doaj +1 more source
First-principles calculations for topological quantum materials [PDF]
Nature Reviews Physics, 2021 26 pages, 7 ...
Jiewen Xiao, Binghai Yan
openaire +2 more sources
Two-dimensional C6X (X = P2, N2, NP) with ultra-wide bandgap and high carrier mobility
Materials Research Express, 2023 Two-dimensional (2D) materials with ultra-wide bandgap and high carrier mobility are highly promising for electronic applications. We predicted 2D C _3 P, C _3 N and C _6 NP monolayers through density-functional-theory calculations.
Xiaowei Chen +4 more
doaj +1 more source