First-principles thousand-atom quantum dot calculations
- 6 April 2004
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 69 (15), 153302
- https://doi.org/10.1103/physrevb.69.153302
Abstract
A charge patching method and an idealized surface passivation are used to calculate the single electronic states of IV-IV, III-V, II-VI semiconductor quantum dots up to a thousand atoms. This approach scales linearly and has a 1000-fold speed-up compared to direct first-principles methods with a cost of eigenenergy error of about 20 meV. The calculated quantum dot band gaps are parametrized for future references.Keywords
This publication has 13 references indexed in Scilit:
- Charge-Density Patching Method for Unconventional Semiconductor Binary SystemsPhysical Review Letters, 2002
- Generating charge densities of fullerenesPhysical Review B, 2002
- Large-scale local-density-approximation band gap-corrected GaAsN calculationsApplied Physics Letters, 2001
- Quantum confinement in germanium nanocrystalsApplied Physics Letters, 2000
- Method for tight-binding parametrization: Application to silicon nanostructuresPhysical Review B, 2000
- Towards grid-baseddensity-functional theory methods: Optimized nonorthogonal orbitals and multigrid accelerationPhysical Review B, 2000
- The pseudopotential-density functional method applied to nanostructuresJournal of Physics D: Applied Physics, 2000
- Solving Schrödinger’s equation around a desired energy: Application to silicon quantum dotsThe Journal of Chemical Physics, 1994
- Photoelectron spectroscopy measurements of the band gap in porous siliconApplied Physics Letters, 1993
- A New Slab Model Approach for Electronic Structure Calculation of Polar Semiconductor SurfaceJournal of the Physics Society Japan, 1990