Fig. 3: Changes in electronic structure and chemical bonds of 2D β-In2Se3 before and after the c-SoD CDW transition.
From: Complex charge density waves in simple electronic systems of two-dimensional III2–VI3 materials
PBE band structures and partial density of states (PDOS) of the (a) βc phase (using the \(\sqrt{13}\times \sqrt{13}\) supercell) and the (b) \(\sqrt{13}\times \sqrt{13}\) c-SoD CDW phase of 2D In2Se3. c Integrated crystal orbital bond index (ICOBI) (per bond) varies with the length of In-Se bond in the c-SoD phase, the red and gray dashed lines mark the ICOBI of the In(t or b)-Se(m) and In(t or b)-Se(t or b) bonds in the βc phase, respectively. d–f Bond length, ICOBI, and the local charge density difference (CDD) of the βc and c-SoD CDW phases. The CDD is defined as \(\Delta \rho={\rho }_{{scf}}-{\rho }_{{atom}}\), where \({\rho }_{{scf}}\) represents the charge density of In2Se3 compound and \({\rho }_{{atom}}\) is the superposition of charge density of isolated In and Se atoms. The displaying In-Se bond length cutoff is 3 Å. The isosurface value of CDD is 0.0065 e/a03, a0 is the Bohr radius. Yellow isosurface represents charge accumulation.
