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

Tutkimustuotos: Artikkeli kirjassa/konferenssijulkaisussa › Conference article in proceedings › Scientific › vertaisarvioitu

Abstrakti

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.

Alkuperäiskieli	Englanti
Otsikko	Proceedings of the 18th International Conference on Numerical Simulation of Optoelectronic Devices, NUSOD 2018
Toimittajat	Joachim Piprek, Aleksandra B. Djurisic
Kustantaja	IEEE
Sivut	55-56
Sivumäärä	2
Vuosikerta	2018-November
ISBN (elektroninen)	9781538655993
DOI - pysyväislinkit	https://doi.org/10.1109/NUSOD.2018.8570274
Tila	Julkaistu - 7 jouluk. 2018
OKM-julkaisutyyppi	A4 Artikkeli konferenssijulkaisussa
Tapahtuma	International Conference on Numerical Simulation of Optoelectronic Devices - Hong Kong, Kiina Kesto: 5 marrask. 2018 → 9 marrask. 2018 Konferenssinumero: 18

Julkaisusarja

Nimi	Proceedings of the International Conference on Numerical Simulation of Optoelectronic Devices
Kustantaja	IEEE
ISSN (painettu)	2158-3234
ISSN (elektroninen)	2158-3242

Conference

Conference	International Conference on Numerical Simulation of Optoelectronic Devices
Lyhennettä	NUSOD
Maa/Alue	Kiina
Kaupunki	Hong Kong
Ajanjakso	05/11/2018 → 09/11/2018

Pääsy asiakirjaan

10.1109/NUSOD.2018.8570274

Muut tiedostot ja linkit

Link to publication in Scopus

Siteeraa tätä

Marquardt, O., Mathe, P., Koprucki, T., Caro, M. A., & Willatzen, M. (2018). Data-driven electronic structure calculations in semiconductor nanostructures-beyond the eight-band k · p formalism. teoksessa J. Piprek, & A. B. Djurisic (Toimittajat), Proceedings of the 18th International Conference on Numerical Simulation of Optoelectronic Devices, NUSOD 2018 (Vuosikerta 2018-November, Sivut 55-56). Artikkeli 8570274 (Proceedings of the International Conference on Numerical Simulation of Optoelectronic Devices). IEEE. https://doi.org/10.1109/NUSOD.2018.8570274

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 the 18th International Conference on Numerical Simulation of Optoelectronic Devices, NUSOD 2018. Toimittaja / Joachim Piprek ; Aleksandra B. Djurisic. Vuosikerta 2018-November IEEE, 2018. Sivut 55-56 (Proceedings of the International Conference on Numerical Simulation of Optoelectronic Devices).

@inproceedings{e486a825e87948a3b986fe922e7873af,

title = "Data-driven electronic structure calculations in semiconductor nanostructures-beyond the eight-band k · p formalism",

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",

month = dec,

day = "7",

doi = "10.1109/NUSOD.2018.8570274",

language = "English",

volume = "2018-November",

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

publisher = "IEEE",

pages = "55--56",

editor = "Joachim Piprek and Djurisic, {Aleksandra B.}",

booktitle = "Proceedings of the 18th International Conference on Numerical Simulation of Optoelectronic Devices, NUSOD 2018",

address = "United States",

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

}

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. julkaisussa J Piprek & AB Djurisic (toim), Proceedings of the 18th International Conference on Numerical Simulation of Optoelectronic Devices, NUSOD 2018. Vuosikerta 2018-November, 8570274, Proceedings of the International Conference on Numerical Simulation of Optoelectronic Devices, IEEE, Sivut 55-56, International Conference on Numerical Simulation of Optoelectronic Devices, Hong Kong, Kiina, 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 the 18th International Conference on Numerical Simulation of Optoelectronic Devices, NUSOD 2018. toim. / Joachim Piprek; Aleksandra B. Djurisic. Vuosikerta 2018-November IEEE, 2018. s. 55-56 8570274 (Proceedings of the International Conference on Numerical Simulation of Optoelectronic Devices).

Tutkimustuotos: Artikkeli kirjassa/konferenssijulkaisussa › Conference article in proceedings › Scientific › vertaisarvioitu

TY - GEN

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

AU - Marquardt, Oliver

AU - Mathe, Peter

AU - Koprucki, Thomas

AU - Caro, Miguel A.

AU - Willatzen, Morten

N1 - Conference code: 18

PY - 2018/12/7

Y1 - 2018/12/7

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

UR - http://www.scopus.com/inward/record.url?scp=85060038076&partnerID=8YFLogxK

U2 - 10.1109/NUSOD.2018.8570274

DO - 10.1109/NUSOD.2018.8570274

M3 - Conference article in proceedings

AN - SCOPUS:85060038076

VL - 2018-November

T3 - Proceedings of the International Conference on Numerical Simulation of Optoelectronic Devices

SP - 55

EP - 56

BT - Proceedings of the 18th International Conference on Numerical Simulation of Optoelectronic Devices, NUSOD 2018

A2 - Piprek, Joachim

A2 - Djurisic, Aleksandra B.

PB - IEEE

T2 - International Conference on Numerical Simulation of Optoelectronic Devices

Y2 - 5 November 2018 through 9 November 2018

ER -

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. julkaisussa Piprek J, Djurisic AB, toimittajat, Proceedings of the 18th International Conference on Numerical Simulation of Optoelectronic Devices, NUSOD 2018. Vuosikerta 2018-November. IEEE. 2018. s. 55-56. 8570274. (Proceedings of the International Conference on Numerical Simulation of Optoelectronic Devices). doi: 10.1109/NUSOD.2018.8570274

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

Abstrakti

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