Atomistic k . p theory
(2015) In Applied Physics Reviews 118(22). Abstract
 Pseudopotentials, tightbinding 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, tightbinding 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 fourband atomistic model for a diamond/zinchlende crystal and show that it is equivalent to the sp(3) tightbinding model. We can thus directly derive the parameters in the sp(3) tightbinding model from experimental data, We then take the atomistic limit of the widely used eighthand 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:
http://lup.lub.lu.se/record/8542844
 author
 Pryor, Craig E. and Pistol, MatsErik ^{LU}
 organization
 publishing date
 2015
 type
 Contribution to journal
 publication status
 published
 subject
 in
 Applied Physics Reviews
 volume
 118
 issue
 22
 publisher
 American Institute of Physics
 external identifiers

 wos:000367193100040
 scopus:84950123463
 ISSN
 00218979
 DOI
 10.1063/1.4936170
 language
 English
 LU publication?
 yes
 id
 f69d945afa5c4083b91ba1fb739fbafc (old id 8542844)
 date added to LUP
 20160129 11:53:10
 date last changed
 20170101 03:21:07
@article{f69d945afa5c4083b91ba1fb739fbafc, abstract = {Pseudopotentials, tightbinding 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 fourband atomistic model for a diamond/zinchlende crystal and show that it is equivalent to the sp(3) tightbinding model. We can thus directly derive the parameters in the sp(3) tightbinding model from experimental data, We then take the atomistic limit of the widely used eighthand 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, MatsErik}, issn = {00218979}, 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}, }