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 proceedingConference contributionScientificpeer-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 the 18th International Conference on Numerical Simulation of Optoelectronic Devices, NUSOD 2018
EditorsJoachim Piprek, Aleksandra B. Djurisic
Pages55-56
Number of pages2
Volume2018-November
ISBN (Electronic)9781538655993
DOIs
Publication statusPublished - 7 Dec 2018
MoE publication typeA4 Article in a conference publication
EventInternational Conference on Numerical Simulation of Optoelectronic Devices - Hong Kong, China
Duration: 5 Nov 20189 Nov 2018
Conference number: 18

Publication series

NameProceedings of the International Conference on Numerical Simulation of Optoelectronic Devices
PublisherIEEE
ISSN (Print)2158-3234
ISSN (Electronic)2158-3242

Conference

ConferenceInternational Conference on Numerical Simulation of Optoelectronic Devices
Abbreviated titleNUSOD
CountryChina
CityHong Kong
Period05/11/201809/11/2018

Keywords

  • computational modeling
  • semiconductor nanostructures
  • scattering
  • crystals
  • eigenvalues and eigenfunctions
  • gallium arsenide
  • couplings

Fingerprint Dive into the research topics of 'Data-driven electronic structure calculations in semiconductor nanostructures-beyond the eight-band k · p formalism'. Together they form a unique fingerprint.

Cite this