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7 p, 2.0 MB Finite-size correction scheme for supercell calculations in Dirac-point two-dimensional materials / Rocha, Claudia Gomes da (Trinity College Dublin) ; Rocha, Alexandre Reily (Massachusetts Institute of Technology) ; Venezuela, P. (Universidade Federal Fluminense) ; Garcia, José H. (Institut Català de Nanociència i Nanotecnologia) ; Ferreira, Mauro S. (Trinity College Dublin)
Modern electronic structure calculations are predominantly implemented within the super cell representation in which unit cells are periodically arranged in space. Even in the case of non-crystalline materials, defect-embedded unit cells are commonly used to describe doped structures. [...]
2018 - 10.1038/s41598-018-27632-6
Scientific reports, Vol. 8 (June 2018) , art. 9348  

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