Band-structure parameters by genetic algorithm

Journal Article · Wed May 01 00:00:00 EDT 1996 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.53.12549· OSTI ID:284349

Starrost, F; Bornholdt, S; Solterbeck, C; Schattke, W ^[1]

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1. Institut fuer Theoretische Physik, Universitaet Kiel, Leibnizstrasse 15, D-24118 Kiel (Germany)

A genetic algorithm has been used to solve a complex multidimensional parameter-fitting problem. We will focus on the parameters of an empirical tight-binding Hamiltonian. The method is used to approximate the electronic energy band structure if energy values are known for a few wave vectors of high symmetry. Compared to the usual manual procedure this method is more accurate and automatic. This approach, based on the extended H{umlt u}ckel theory (EHT), has provided a list of EHT parameters for IV-IV and III-V semiconductors with zinc-blende structure and helped us to find a symmetry in the EHT. {copyright} {ital 1996 The American Physical Society.}

• OSTI ID: 284349
• Journal Information: Physical Review, B: Condensed Matter, Vol. 53, Issue 19; Other Information: PBD: May 1996
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
ELECTRONIC STRUCTURE
ALGORITHMS
SEMICONDUCTOR MATERIALS
BAND THEORY
MOLECULAR ORBITAL METHOD
WAVE FUNCTIONS
OPTIMIZATION
TIGHT BINDING APPROXIMATION