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Quantum Monte Carlo simulations of solids
This article describes the variational and fixed-node diffusion quantum Monte Carlo methods
and how they may be used to calculate the properties of many-electron systems. These …
and how they may be used to calculate the properties of many-electron systems. These …
Hydrogen in semiconductors
▪ Abstract Hydrogen strongly affects the properties of electronic materials. Interstitial
monatomic hydrogen is always electrically active and usually counteracts the prevailing …
monatomic hydrogen is always electrically active and usually counteracts the prevailing …
Defect migration in crystalline silicon
LJ Munro, DJ Wales - Physical Review B, 1999 - APS
A number of vacancy and interstitial defect migration mechanisms are characterized for
crystalline silicon using supercells containing 64 and 216 atoms and a tight-binding …
crystalline silicon using supercells containing 64 and 216 atoms and a tight-binding …
Interatomic potential for silicon defects and disordered phases
We develop an empirical potential for silicon which represents a considerable improvement
over existing models in describing local bonding for bulk defects and disordered phases …
over existing models in describing local bonding for bulk defects and disordered phases …
First principles impurity diffusion coefficients
We report the prediction of impurity diffusion coefficients entirely from first principles, using
density-functional theory (DFT) calculations. From DFT we obtain all microscopic parameters …
density-functional theory (DFT) calculations. From DFT we obtain all microscopic parameters …
First-principles approach to chemical diffusion of lithium atoms in a graphite intercalation compound
We evaluate mean frequencies for atomic jumps in a crystal from first principles based on
transition state theory, taking lithium diffusion by the interstitial and vacancy mechanisms in …
transition state theory, taking lithium diffusion by the interstitial and vacancy mechanisms in …
Ab initio study of the migration of intrinsic defects in
The diffusion of intrinsic defects in 3 C− SiC is studied using an ab initio method based on
density functional theory. The vacancies are shown to migrate on their own sublattice. The …
density functional theory. The vacancies are shown to migrate on their own sublattice. The …
First-principles calculation of self-diffusion coefficients
We demonstrate a first-principles method to compute all factors entering the vacancy-
mediated self-diffusion coefficient. Using density functional theory calculations of fcc Al as an …
mediated self-diffusion coefficient. Using density functional theory calculations of fcc Al as an …
Ion beams in silicon processing and characterization
General trends in integrated circuit technology toward smaller device dimensions, lower
thermal budgets, and simplified processing steps present severe physical and engineering …
thermal budgets, and simplified processing steps present severe physical and engineering …
Intrinsic defects in silicon
GD Watkins - Materials science in semiconductor processing, 2000 - Elsevier
A review is given of what has been learned from electron paramagnetic resonance (EPR)
and localized vibrational mode (LVM) spectroscopy concerning isolated lattice vacancies …
and localized vibrational mode (LVM) spectroscopy concerning isolated lattice vacancies …