作者
Ivan Guilhon, Daniel S Koda, Luiz Guimarães Ferreira, Marcelo Marques, Lara Kuhl Teles
发表日期
2018/1/15
期刊
Physical Review B
卷号
97
期号
4
页码范围
045426
出版商
American Physical Society
简介
At the same time that two-dimensional (2D) systems open possibilities for new physics and applications, they present a higher challenge for electronic structure calculations, especially concerning excitations. The achievement of a fast and accurate practical model that incorporates approximate quasiparticle corrections can further open an avenue for more reliable band structure calculations of complex systems such as interactions of 2D materials with substrates or molecules, as well as the formation of van der Waals heterostructures. In this work, we demonstrate that the performance of the fast and parameter-free DFT-1/2 method is comparable with state-of-the-art and superior to the HSE06 hybrid functional in the majority set of the 34 different 2D materials studied. Moreover, based on the knowledge of the method and chemical information of the material, we can predict the small number of cases in which the …
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