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Surface passivation optimization using DIRECT
- Source :
- Journal of Computational Physics. 224:824-835
- Publication Year :
- 2007
- Publisher :
- Elsevier BV, 2007.
-
Abstract
- We describe a systematic and efficient method of determining pseudo-atom positions and potentials for use in nanostructure calculations based on bulk empirical pseudopotentials (EPMs). Given a bulk EPM for binary semiconductor X, we produce parameters for pseudo-atoms necessary to passivate a nanostructure of X in preparation for quantum mechanical electronic structure calculations. These passivants are based on the quality of the wave functions of a set of small test structures that include the passivants. Our method is based on the global optimization method DIRECT. It enables and/or streamlines surface passivation for empirical pseudopotential calculations.
- Subjects :
- Numerical Analysis
Materials science
Nanostructure
Physics and Astronomy (miscellaneous)
Passivation
business.industry
Applied Mathematics
Electronic structure
Molecular physics
Computer Science Applications
Pseudopotential
Condensed Matter::Materials Science
Computational Mathematics
Semiconductor
Modeling and Simulation
Quantum mechanics
business
Wave function
Global optimization
Quantum
Subjects
Details
- ISSN :
- 00219991
- Volume :
- 224
- Database :
- OpenAIRE
- Journal :
- Journal of Computational Physics
- Accession number :
- edsair.doi...........9271ead3c3971622cce91810cec21578