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May 13, 2021The Journal of Physical Chemistry COpen Access

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

Abhilash Patra Subrata Jana Prasanjit Samal Fabien Tran Leila Kalantari Jan Doumont Peter Blaha

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method. The band gaps obtained with TASK and MGGAC can also be quite accurate.

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Patra et al. (2021) studied this question.

synapsesocial.com/papers/6a1aa4095448f1e38b45e5b5 https://doi.org/10.1021/acs.jpcc.1c02031

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