Fig. 4: First-principle calculations of the electronic structure.
From: Nonsymmorphic symmetry-protected band crossings in a square-net metal PtPb4
a BZ notations for the tetragonal unit cell and the projected surface BZ. b 2D curvature of the measured spectral image along \(\overline{{{\Gamma }}}-\overline{X}-\overline{M}\) for comparison. c DFT, DFT+U (U = 3 eV), and DFT+U with SOC calculations along the Z–R–A directions. Accidental crossings protected by the nonsymmorphic symmetry in the presence of SOC along R–A are circled. d Calculated partial density of states from DFT. e Extracted quantities as defined in b for DFT+U as well as DFT+DMFT (see Supplementary Fig. 8 in Supplementary Materials) calculations shown compared to the value from measurement, indicated by the position of the gray bar for all three axes. Eα is the bandwidth of the lower branch of the green highlighted band along Z–R; vF is its Fermi velocity; Eβ is the portion of the green branch along R–A below EF.
