Name
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. |
Year | DOI | Venue |
|---|---|---|
2007 | 10.1016/j.jcp.2006.10.033 | J. Comput. Physics |
Keywords | Field | DocType |
nanostructure calculation,pseudopotentials,pseudo-atom position,global optimization method,efficient method,empirical pseudopotential calculation,surface passivation,bulk epm,bulk empirical pseudopotentials,electronic structure,small test structure,quantum mechanical electronic structure,passivation optimization,nanostructure,binary semiconductor x,global optimization,quantum mechanics | Quantum,Molecular physics,Electronic structure,Global optimization,Mathematical analysis,Quantum mechanics,Wave function,Passivation,Nanostructure,Semiconductor,Mathematics,Pseudopotential | Journal |
Volume | Issue | ISSN |
224 | 2 | Journal of Computational Physics |
Citations | PageRank | References |
2 | 0.44 | 2 |
Authors | ||
4 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Peter A. Graf | 1 | 7 | 1.47 |
| Kwiseon Kim | 2 | 2 | 0.78 |
| Wesley B. Jones | 3 | 167 | 20.00 |
| Lin-Wang Wang | 4 | 141 | 16.72 |