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Atomistic k . p theory

Pryor, Craig E. and Pistol, Mats-Erik LU (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)
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author
organization
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type
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publication status
published
subject
in
Applied Physics Reviews
volume
118
issue
22
publisher
American Institute of Physics
external identifiers
  • wos:000367193100040
  • scopus:84950123463
ISSN
0021-8979
DOI
10.1063/1.4936170
language
English
LU publication?
yes
id
f69d945a-fa5c-4083-b91b-a1fb739fbafc (old id 8542844)
date added to LUP
2016-01-29 11:53:10
date last changed
2017-01-01 03:21:07
@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},
  articleno    = {225702},
  author       = {Pryor, Craig E. and Pistol, Mats-Erik},
  issn         = {0021-8979},
  language     = {eng},
  number       = {22},
  publisher    = {American Institute of Physics},
  series       = {Applied Physics Reviews},
  title        = {Atomistic k . p theory},
  url          = {http://dx.doi.org/10.1063/1.4936170},
  volume       = {118},
  year         = {2015},
}