Atomistic k . p theory
(2015) In Applied Physics Reviews 118(22).- Abstract
- Pseudopotentials, tight-binding models, and k p theory have stood for many years as the standard techniques for computing electronic states in crystalline solids. Here, we present the first new method in decades, which we call atomistic k . p theory. In its usual formulation, k . p theory has the advantage of depending on parameters that are directly related to experimentally measured quantities, however, it is insensitive to the locations of individual atoms, We construct an atomistic k . p theory by defining envelope functions on a grid matching the crystal lattice, The model parameters are matrix elements which arc obtained from experimental results or ab natio wave functions in a simple way. This is in contrast to the other atomistic... (More)
- Pseudopotentials, tight-binding models, and k p theory have stood for many years as the standard techniques for computing electronic states in crystalline solids. Here, we present the first new method in decades, which we call atomistic k . p theory. In its usual formulation, k . p theory has the advantage of depending on parameters that are directly related to experimentally measured quantities, however, it is insensitive to the locations of individual atoms, We construct an atomistic k . p theory by defining envelope functions on a grid matching the crystal lattice, The model parameters are matrix elements which arc obtained from experimental results or ab natio wave functions in a simple way. This is in contrast to the other atomistic approaches in which parameters are fit to reproduce a desired dispersion and are not expressible in terms of fundamental quantities. This fitting is often very difficult. We illustrate our method by constructing a four-band atomistic model for a diamond/zinchlende crystal and show that it is equivalent to the sp(3) tight-binding model. We can thus directly derive the parameters in the sp(3) tight-binding model from experimental data, We then take the atomistic limit of the widely used eight-hand Kane model and compute the hand structures for all III V semiconductors not containing nitrogen or boron using parameters fit to experimental data. Our new approach extends k . p theory to problems in which atomistic precision is required, such as impurities, alloys, polytypes, and interfaces. It also provides a new approach to multiscale modeling by allowing continuum and atomistic k . p models to he combined in the same system, (C) 2015 AIP Publishing LLC (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/8542844
- author
- Pryor, Craig E. and Pistol, Mats-Erik LU
- organization
- publishing date
- 2015
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Applied Physics Reviews
- volume
- 118
- issue
- 22
- article number
- 225702
- publisher
- American Institute of Physics (AIP)
- external identifiers
-
- wos:000367193100040
- scopus:84950123463
- ISSN
- 1931-9401
- DOI
- 10.1063/1.4936170
- language
- English
- LU publication?
- yes
- id
- f69d945a-fa5c-4083-b91b-a1fb739fbafc (old id 8542844)
- date added to LUP
- 2016-04-01 10:10:59
- date last changed
- 2023-11-09 14:10:37
@article{f69d945a-fa5c-4083-b91b-a1fb739fbafc,
abstract = {{Pseudopotentials, tight-binding models, and k p theory have stood for many years as the standard techniques for computing electronic states in crystalline solids. Here, we present the first new method in decades, which we call atomistic k . p theory. In its usual formulation, k . p theory has the advantage of depending on parameters that are directly related to experimentally measured quantities, however, it is insensitive to the locations of individual atoms, We construct an atomistic k . p theory by defining envelope functions on a grid matching the crystal lattice, The model parameters are matrix elements which arc obtained from experimental results or ab natio wave functions in a simple way. This is in contrast to the other atomistic approaches in which parameters are fit to reproduce a desired dispersion and are not expressible in terms of fundamental quantities. This fitting is often very difficult. We illustrate our method by constructing a four-band atomistic model for a diamond/zinchlende crystal and show that it is equivalent to the sp(3) tight-binding model. We can thus directly derive the parameters in the sp(3) tight-binding model from experimental data, We then take the atomistic limit of the widely used eight-hand Kane model and compute the hand structures for all III V semiconductors not containing nitrogen or boron using parameters fit to experimental data. Our new approach extends k . p theory to problems in which atomistic precision is required, such as impurities, alloys, polytypes, and interfaces. It also provides a new approach to multiscale modeling by allowing continuum and atomistic k . p models to he combined in the same system, (C) 2015 AIP Publishing LLC}},
author = {{Pryor, Craig E. and Pistol, Mats-Erik}},
issn = {{1931-9401}},
language = {{eng}},
number = {{22}},
publisher = {{American Institute of Physics (AIP)}},
series = {{Applied Physics Reviews}},
title = {{Atomistic k . p theory}},
url = {{http://dx.doi.org/10.1063/1.4936170}},
doi = {{10.1063/1.4936170}},
volume = {{118}},
year = {{2015}},
}