Examples for best-fit Semi-Empirical Pseudopotetials (SEPs) for monolayer WSe2

[Raj Kumar Paudel, Semiempirical Pseudopotential Method for Two Dimensional Materials, PhD thesis, Dept. of Physics, National Central University (2023)]

Fig. 1. V(z,0), the averaged SEP over x and y plotted as a function of z in units of lattice constant, a.


Fig. 2. Correction to the in-plane Fourier transform of SEP, V(z,G) as a function of z for reciprocal lattices vectors, G up to the 4-th shell.

Fig. 3. Comparing the in-plane Fourier transform of the net SEP, V(z,G) as a function of z with DFT results for reciprocal lattice vectors, G up to the 6-th shell.