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Data for Resolution of the exponent puzzle for the Anderson transition in doped semiconductors
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Carnio, Edoardo G., Hine, Nicholas D. M. and Römer, Rudolf A. (2018) Data for Resolution of the exponent puzzle for the Anderson transition in doped semiconductors. [Dataset]
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Archive (ZIP) (Catalogue files used to generate the effective models described in arXiv:1710.01742 [cond-mat.dis-nn]. Contains .dat files in ASCII format)
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Official URL: https://wrap.warwick.ac.uk/92910/
Abstract
The Anderson metal-insulator transition (MIT) is central to our understanding of the quantum mechanical nature of disordered materials. Despite extensive efforts by theory and experiment, there is still no agreement on the value of the critical exponent ν describing the universality of the transition --- the so-called "exponent puzzle". In this work, going beyond the standard Anderson model, we employ ab initio methods to study the MIT in a realistic model of a doped semiconductor. We use linear-scaling DFT to simulate prototypes of sulfur-doped silicon (Si:S). From these we build larger tight-binding models close to the critical concentration of the MIT. When the dopant concentration is increased, an impurity band forms and eventually delocalizes. We characterize the MIT via multifractal finite-size scaling, obtaining the phase diagram and estimates of ν. Our results suggest an explanation of the long-standing exponent puzzle, which we link to the hybridization of conduction and impurity bands.
Item Type: | Dataset | |||||||||
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Subjects: | Q Science > QC Physics | |||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | |||||||||
Type of Data: | Catalogue files to generate effective models | |||||||||
Library of Congress Subject Headings (LCSH): | Metal-insulator transitions, Anderson model, Doped semiconductors | |||||||||
Publisher: | University of Warwick, Department of Physics | |||||||||
Official Date: | 18 April 2018 | |||||||||
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Status: | Not Peer Reviewed | |||||||||
Publication Status: | Published | |||||||||
Media of Output (format): | .dat | |||||||||
Copyright Holders: | University of Warwick | |||||||||
Description: | Catalogue files used to generate the effective models described in arXiv:1710.01742 [cond-mat.dis-nn]. Files are structured as catalogue_prototype_matrix_type.dat where *prototype = the simulation where the catalogue was computed from. In this case it is "SiS_GG" to indicate it is Si:S with geometry relaxation effect included. *matrix = either Hamiltonian (ham) or overlap (ovlp). *type = it can be 0 (matrix elements pertaining to the impurity sites), 1 (silicon sites neighbouring a single impurity), 2-5 (silicon sites neighbouring a pair of impurities which are 1st to 4th nearest neighbours). For the silicon-only background, the filenames are catalogue_ham_-1.dat All files consist of lines describing the matrix elements between sites i and j. These lines contain, in order, *an integer indicating the sublattice of site i |
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