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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
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 | |||||||||
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| Subjects: | Q Science > QC Physics | |||||||||
| Divisions: | Faculty of 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 | |||||||||
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| 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 | |||||||||
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