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

doi:10.1109/NUSOD.2018.8570274

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 proceeding › Article in proceedings › Research › peer-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 language	English
Title of host publication	Proceedings of 2018 International Conference on Numerical Simulation of Optoelectronic Devices
Publisher	IEEE
Publication date	2018
Pages	55 - 56
ISBN (Print)	9781538655993
DOIs	https://doi.org/10.1109/NUSOD.2018.8570274
Publication status	Published - 2018
Event	2018 International Conference on Numerical Simulation of Optoelectronic Devices - The University of Hong Kong, Hong Kong, Hong Kong Duration: 5 Nov 2018 → 9 Nov 2018 https://www.nusod.org/2018/

Conference

Conference	2018 International Conference on Numerical Simulation of Optoelectronic Devices
Location	The University of Hong Kong
Country/Territory	Hong Kong
City	Hong Kong
Period	05/11/2018 → 09/11/2018
Internet address	https://www.nusod.org/2018/

Series	Proceedings of the International Conference on Numerical Simulation of Optoelectronic Devices, Nusod
ISSN	2158-3242

Keywords

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

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10.1109/NUSOD.2018.8570274

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Marquardt, Oliver ; Mathe, Peter ; Koprucki, Thomas et al. / Data-driven electronic structure calculations in semiconductor nanostructures — beyond the eight-band k · p formalism. Proceedings of 2018 International Conference on Numerical Simulation of Optoelectronic Devices. IEEE, 2018. pp. 55 - 56 (Proceedings of the International Conference on Numerical Simulation of Optoelectronic Devices, Nusod).

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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.",

keywords = "Computational modeling, Semiconductor nanostructures, Scattering, Crystals, Eigenvalues and eigenfunctions, Gallium arsenide, Couplings",

author = "Oliver Marquardt and Peter Mathe and Thomas Koprucki and Caro, {Miguel A.} and Morten Willatzen",

year = "2018",

doi = "10.1109/NUSOD.2018.8570274",

language = "English",

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series = "Proceedings of the International Conference on Numerical Simulation of Optoelectronic Devices, Nusod",

pages = "55 -- 56",

booktitle = "Proceedings of 2018 International Conference on Numerical Simulation of Optoelectronic Devices",

publisher = "IEEE",

address = "United States",

note = "2018 International Conference on Numerical Simulation of Optoelectronic Devices , NUSOD2018 ; Conference date: 05-11-2018 Through 09-11-2018",

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Marquardt, O, Mathe, P, Koprucki, T, Caro, MA & Willatzen, M 2018, Data-driven electronic structure calculations in semiconductor nanostructures — beyond the eight-band k · p formalism. in Proceedings of 2018 International Conference on Numerical Simulation of Optoelectronic Devices. IEEE, Proceedings of the International Conference on Numerical Simulation of Optoelectronic Devices, Nusod, pp. 55 - 56, 2018 International Conference on Numerical Simulation of Optoelectronic Devices , Hong Kong, Hong Kong, 05/11/2018. https://doi.org/10.1109/NUSOD.2018.8570274

Data-driven electronic structure calculations in semiconductor nanostructures — beyond the eight-band k · p formalism. / Marquardt, Oliver; Mathe, Peter; Koprucki, Thomas et al.
Proceedings of 2018 International Conference on Numerical Simulation of Optoelectronic Devices. IEEE, 2018. p. 55 - 56 (Proceedings of the International Conference on Numerical Simulation of Optoelectronic Devices, Nusod).

Research output: Chapter in Book/Report/Conference proceeding › Article in proceedings › Research › peer-review

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T1 - Data-driven electronic structure calculations in semiconductor nanostructures — beyond the eight-band k · p formalism

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AU - Willatzen, Morten

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N2 - 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.

AB - 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.

KW - Computational modeling

KW - Semiconductor nanostructures

KW - Scattering

KW - Crystals

KW - Eigenvalues and eigenfunctions

KW - Gallium arsenide

KW - Couplings

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Marquardt O, Mathe P, Koprucki T, Caro MA, Willatzen M. Data-driven electronic structure calculations in semiconductor nanostructures — beyond the eight-band k · p formalism. In Proceedings of 2018 International Conference on Numerical Simulation of Optoelectronic Devices. IEEE. 2018. p. 55 - 56. (Proceedings of the International Conference on Numerical Simulation of Optoelectronic Devices, Nusod). doi: 10.1109/NUSOD.2018.8570274

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

Abstract

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Keywords

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