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Multifractality of ab initio wave functions in doped semiconductors

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Carnio, Edoardo, Hine, Nicholas and Römer, Rudolf A. (2019) Multifractality of ab initio wave functions in doped semiconductors. Physica E: Low-Dimensional Systems and Nanostructures, 111 . pp. 141-147. doi:10.1016/j.physe.2019.02.020

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Official URL: https://doi.org/10.1016/j.physe.2019.02.020

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Abstract

In Refs. [1,2] we have shown how a combination of modern linear-scaling DFT, together with a subsequent use of large, effective tight-binding Hamiltonians, allows to compute multifractal wave functions yielding the critical properties of the Anderson metal-insulator transition (MIT) in doped semiconductors. This combination allowed us to construct large and atomistically realistic samples of sulfur-doped silicon (Si:S). The critical properties of such systems and the existence of the MIT are well known, but experimentally determined values of the critical exponent ν close to the transition have remained different from those obtained by the standard tight-binding Anderson model. In Ref. [1], we found that this “exponent puzzle” can be resolved when using our novel ab initio approach based on scaling of multifractal exponents in the realistic impurity band for Si:S. Here, after a short review of multifractality, we give details of the multifractal analysis as used in [1] and show the obtained critical multifractal spectrum at the MIT for Si:S.

Item Type: Journal Article
Subjects: Q Science > QC Physics
Divisions: Faculty of Science, Engineering and Medicine > Science > Physics
Library of Congress Subject Headings (LCSH): Doped semiconductors, Multifractals, Wave functions
Journal or Publication Title: Physica E: Low-Dimensional Systems and Nanostructures
Publisher: Elsevier BV
ISSN: 1386-9477
Official Date: July 2019
Dates:
DateEvent
July 2019Published
25 February 2019Available
15 February 2019Accepted
Volume: 111
Page Range: pp. 141-147
DOI: 10.1016/j.physe.2019.02.020
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Open Access
RIOXX Funder/Project Grant:
Project/Grant IDRIOXX Funder NameFunder ID
EP/K000128/1[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
ARCHER RAP project e420[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
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