Affiliation:
1. Departament de Ciència de Materials i Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, c/Martí i Franquès 1-11, 08028 Barcelona, Spain
Abstract
The magnetic nature of Ti2C, Ti3C2, and Ti4C3 MXenes is determined from periodic calculations within DFT and using the GGA based PBE functional, the PBE0 and HSE06 hybrids, and the on-site Hubbard corrected PBE+U one, in all cases using a very tight numerical setup.
Funder
Generalitat de Catalunya
Ministerio de Ciencia e Innovación
Institució Catalana de Recerca i Estudis Avançats
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Cited by
5 articles.
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