Efficient Band Structure Calculation of Two-Dimensional Materials from Semilocal Density Functionals

[Image: see text] The experimental and theoretical realization of two-dimensional (2D) materials is of utmost importance in semiconducting applications. Computational modeling of these systems with satisfactory accuracy and computational efficiency is only feasible with semilocal density functional...

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Detalles Bibliográficos
Autores principales: Patra, Abhilash, Jana, Subrata, Samal, Prasanjit, Tran, Fabien, Kalantari, Leila, Doumont, Jan, Blaha, Peter
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8165698/
https://www.ncbi.nlm.nih.gov/pubmed/34084266
http://dx.doi.org/10.1021/acs.jpcc.1c02031

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8165698/
https://www.ncbi.nlm.nih.gov/pubmed/34084266
http://dx.doi.org/10.1021/acs.jpcc.1c02031

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