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Defect levels from SCAN and MBJ meta-GGA exchange-correlation potentials

Authors: T. Rauch, F. Munoz, M.A.L. Marques, and S. Botti

Ref.: Phys. Rev. B 104, 064105 (2021)

Abstract: Since over a decade the HSE06 hybrid exchange-correlation functional provides a tool for reliable defect level calculations in density functional theory for which post-processing tools are not necessary, in contrast to previous calculations using semilocal density functionals. One of the main reasons for this is the high precision of HSE06 for band gap calculations. For the last years other functionals from the meta-GGA class have been used extensively to calculate electronic properties of solids. In particular, band gaps can be accurately evaluated with the modified Becke-Johnson (MBJ) potential and relaxed atomic structures close to experimental findings can be obtained with the strongly constrained and appropriately normed (SCAN) exchange-correlation functional. Both approaches are computationally cheaper than HSE06 and we consider here their performance for defect level calculations. We compare results for the epsilon(+/0) transition levels of seven donors and epsilon(0/-) transition levels of four acceptors in group IV semiconductors. We conclude that in certain situations where HSE06 cannot be applied due to exceeding computational costs, SCAN and MBJ might provide a good alternative.

Citations: 1 (Google scholar)

DOI: 10.1103/PhysRevB.104.064105

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Bibtex:

@article{Rauch_2021,
	doi = {10.1103/physrevb.104.064105},
	url = {https://doi.org/10.1103%2Fphysrevb.104.064105},
	year = 2021,
	month = {aug},
	publisher = {American Physical Society ({APS})},
	volume = {104},
	number = {6},
	author = {Tom{\'{a}}{\v{s}} Rauch and Francisco Munoz and Miguel A. L. Marques and Silvana Botti},
	title = {Defect levels from {SCAN} and {MBJ} meta-{GGA} exchange-correlation potentials},
	journal = {Physical Review B}
}