2026-10-13T23:04:14Z https://api.figshare.com/v2/oai

oai:figshare.com:article/33745318 2026-09-14T15:00:11Z portal_1197 item_type_3 month_year_09_2026

Data for Resolution of the exponent puzzle for the Anderson transition in doped semiconductors Edoardo G. Carnio (24889447) Nicholas D. M. Hine (8952761) Rudolf A. Römer (21815984) Metal-insulator transitions Anderson model Doped semiconductors Migrated from ePrints 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.<br><br>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 catalogue_ovlp_-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 *an integer indicating the sublattice of site j *the three real coordinates of the displacement vector from site i to j *the three real coordinates of the displacement vector from site i to the closest impurity *the three real coordinates of the displacement vector from site i to the second closest impurity *81 real numbers of the 9x9 matrix block, printed by rows. 2018-04-18T00:00:00Z Dataset Dataset 10.82444/warw.33745318.v1 https://figshare.com/articles/dataset/Data_for_Resolution_of_the_exponent_puzzle_for_the_Anderson_transition_in_doped_semiconductors/33745318 CC BY 4.0