Finite-size correction scheme for supercell calculations in Dirac-point two-dimensional materials
Rocha, Claudia Gomes da (Trinity College Dublin)
Reily Rocha, Alexandre (Massachusetts Institute of Technology)
Venezuela, P. (Universidade Federal Fluminense)
Garcia, José H. (Institut Català de Nanociència i Nanotecnologia)
Ferreira, Mauro S. (Trinity College Dublin)

Data:	2018
Resum:	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. However, this type of computation becomes prohibitively demanding when convergence rates are sufficiently slow and may require calculations with very large unit cells. Here we show that a hitherto unexplored feature displayed by several 2D materials may be used to achieve convergence in formation- A nd adsorption-energy calculations with relatively small unit-cell sizes. The generality of our method is illustrated with Density Functional Theory calculations for different 2D hosts doped with different impurities, all of which providing accuracy levels that would otherwise require enormously large unit cells. This approach provides an efficient route to calculating the physical properties of 2D systems in general but is particularly suitable for Dirac-point materials doped with impurities that break their sublattice symmetry.
Ajuts:	European Commission 604391 Ministerio de Economía y Competitividad MAT2012-33911 Ministerio de Economía y Competitividad SEV-2013-0295
Drets:	Aquest document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, la comunicació pública de l'obra i la creació d'obres derivades, fins i tot amb finalitats comercials, sempre i quan es reconegui l'autoria de l'obra original.
Llengua:	Anglès
Document:	Article ; recerca ; Versió publicada
Publicat a:	Scientific reports, Vol. 8 (June 2018) , art. 9348, ISSN 2045-2322

DOI: 10.1038/s41598-018-27632-6
PMID: 29921873

7 p, 2.0 MB

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