Data-driven electronic structure calculations in semiconductor nanostructures — beyond the eight-band k · p formalism

Oliver Marquardt, Peter Mathe, Thomas Koprucki, Miguel A. Caro, Morten Willatzen

Research output: Chapter in Book/Report/Conference proceedingArticle in proceedingsResearchpeer-review

Abstract

In this work, we present a scheme to extract electronic structure parameters for multi-band k · p models beyond the well-established eight-band approach using up-to-date ab initio band structures. Our scheme allows us to identify parameters for k · p models with Hamiltonian matrices of arbitrary complexity and level of sophistication. The computational effort of our approach is very small and increases only slightly with the number of parameters that need to be fitted. We can furthermore apply priorities to specific bands or high-symmetry points of the Brillouin zone and can incorporate routines that help to increase the numerical stability of electronic structure simulations of semiconductor nanostructures using the obtained parameter sets.
Original languageEnglish
Title of host publicationProceedings of 2018 International Conference on Numerical Simulation of Optoelectronic Devices
PublisherIEEE
Publication date2018
Pages55 - 56
ISBN (Print)9781538655993
DOIs
Publication statusPublished - 2018
Event2018 International Conference on Numerical Simulation of Optoelectronic Devices - The University of Hong Kong, Hong Kong, Hong Kong
Duration: 5 Nov 20189 Nov 2018
https://www.nusod.org/2018/

Conference

Conference2018 International Conference on Numerical Simulation of Optoelectronic Devices
LocationThe University of Hong Kong
CountryHong Kong
CityHong Kong
Period05/11/201809/11/2018
Internet address
SeriesProceedings of the International Conference on Numerical Simulation of Optoelectronic Devices, Nusod
ISSN2158-3242

Keywords

  • Computational modeling
  • Semiconductor nanostructures
  • Scattering
  • Crystals
  • Eigenvalues and eigenfunctions
  • Gallium arsenide
  • Couplings

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