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Local modified Becke-Johnson exchange-correlation potential for interfaces, surfaces, and two-dimensional materials

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

Ref.: J. Chem. Theor. Comput. 16, 2654-2660 (2020)

Abstract: The modified Becke-Johnson meta-GGA potential of density functional theory has been shown to be the best exchange-correlation functional to determine band gaps of crystalline solids. However, it cannot be consistently used for the electronic structure of non-periodic or nanostructured systems. We propose an extension of this potential that enables its use to study heterogeneous, finite and low-dimensional systems. This is achieved by using a coordinate-dependent expression for the parameter that weights the Becke-Russel exchange functional, in contrast to the original global formulation, where is just a fitted number. Our functional takes advantage of the excellent description of band gaps provided by the modified Becke-Johnson potential and preserves its modest computational effort. Furthermore, it yields with one single calculation band diagrams and band offsets of heterostructures and surfaces. We exemplify the usefulness and efficiency of our local meta-GGA functional by testing it for a series of interfaces (Si/SiO2, AlAs/GaAs, AlP/GaP, and GaP/Si), a Si surface, and boron nitride monolayer.

Citations: 4 (Google scholar)

DOI: 10.1021/acs.jctc.9b01147

URL: Download

Bibtex:

@article{Rauch_2020,
	doi = {10.1021/acs.jctc.9b01147},
	url = {https://doi.org/10.1021%2Facs.jctc.9b01147},
	year = 2020,
	month = {feb},
	publisher = {American Chemical Society ({ACS})},
	volume = {16},
	number = {4},
	pages = {2654--2660},
	author = {Tom{\'{a}}{\v{s}} Rauch and Miguel A. L. Marques and Silvana Botti},
	title = {Local Modified Becke-Johnson Exchange-Correlation Potential for Interfaces, Surfaces, and Two-Dimensional Materials},
	journal = {Journal of Chemical Theory and Computation}
}