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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Bibliografiske detaljer
Udgivet i:J Phys Chem C Nanomater Interfaces
Main Authors: Patra, Abhilash, Jana, Subrata, Samal, Prasanjit, Tran, Fabien, Kalantari, Leila, Doumont, Jan, Blaha, Peter
Format: Artigo
Sprog:Inglês
Udgivet: American Chemical Society 2021
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC8165698/
https://ncbi.nlm.nih.gov/pubmed/34084266
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcc.1c02031
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