2026-06-10T09:48:12Z https://api.figshare.com/v2/oai

oai:figshare.com:article/28538702 2025-03-06T12:44:33Z category_30166 portal_549 item_type_3 month_year_03_2025

10.5522/04/28538702.v1 https://figshare.com/articles/dataset/DFT_results_for_216-atom_cell_containing_In_impurity/28538702 https://ndownloader.figshare.com/files/52802648 https://ndownloader.figshare.com/files/52802654 https://ndownloader.figshare.com/files/52802651 Fisher, Andrew Andrew Fisher Chen, Ji Ji Chen Zhu, Jianhua Jianhua Zhu Condensed matter modelling and density functional theory semiconductors acceptors central cell corrections silicon 2025-03-06 2025-03-06 Dataset 2025 University College London Acceptor impurities in semiconductors bind a hole from the valence band at low temperatures; at higher temperatures, the hole becomes mobile and contributes to the the electrical conductivity of the p-type material. At long distances the interaction between the (positively charged) hole and the (negatively charged) acceptor core can be approximated by a screened Coulomb interaction, but at short distances there are corrections depending on the local physics of the acceptor. In this project we have calculated those so-called 'central cell corrections' using first-principles density functional theory. These files contain the list of k-points, band structure and electron potential difference (relative to the perfect crystal) for a cubic 216-atom cell containing a single In acceptor and 215 Si atoms.

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