Local modified Becke-Johnson potential for low-dimensional systems*

We propose an extension to the modified Becke-Johnson potential [1] that enables its use to study both heterogeneous and low-dimensional systems [2]. This is achieved by using a coordinate-dependent expression for the c parameter, in contrast to the original global formulation. Our functional builds on the excellent description of bulk band gaps of 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, interfaces, and surfaces. We exemplify the usefulness and efficiency of our local functional by testing it for a series of semiconductor interfaces, surfaces, two-dimensional systems [3,4], and molecules.
[1] F. Tran and P. Blaha, Phys. Rev. Lett 102, 226401 (2009).
[2] T. Rauch, M. Marques, and S. Botti, J. Chem. Theory Comput. 16, 2654 (2020).
[3] T. Rauch, M. Marques, and S. Botti, Phys. Rev. B 101, 245163 (2020).
[4] T. Rauch, M. Marques, and S. Botti, Phys. Rev. B 102, 119902(E) (2020).