Fig. 3: Electronic band structures and topological features of bulk TiPd5I2. | npj 2D Materials and Applications

Fig. 3: Electronic band structures and topological features of bulk TiPd5I2.

From: Design and predict tetragonal van der Waals layered quantum materials of MPd5I2 (M=Ga, In and 3d transition metals)

Fig. 3

a Band structure of TiPd5I2 without spin-orbit coupling (SOC) with the highest valence band (N) and band below (N-2) shown in red and blue, respectively. Green shade stands for I pz orbital projection. b Band structure of TiPd5I2 with SOC highlighting the top two valence bands and the same orbital projection as in (a). c Bulk Brillouin zone (BZ) with high symmetry k-points and those on (001) surface BZ are labeled. The bulk Dirac points (BDP) along \(\varGamma\)-Z are indicated by red dots. d Nodal lines in TiPd5I2 without SOC between the highest valence and lowest conduction bands. e Bands zoomed in along \(\varGamma\)-Z around the BDP between the highest valence and lowest conduction band. The green (gray) shade is for I pz (Pd dxz and dyz) orbital. f Bands zoomed in along the \(Z\)-\({S}_{1}\) direction with a small gap opening. The orange (cyan) shade is for Pd dyz (Ti dxz) orbital. g Wilson loop of Wannier charge centers (WCC) on the kz = 0.5 plane between band N–2 and N. h Surface spectral function along \(\bar{X}\)-\(\bar{\varGamma }\)-\(\bar{M}\) on (001). i (001) 2D surface Fermi surface at Fermi energy (EF) + 0.045 eV and j EF-0.185 eV with spin-texture shown in orange arrows.

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