Energy window (eV): –
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Level details
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Crystal-orbital diagram (COD): the fragment-sublattice Bloch orbitals (columns, full-electron basis: every core and valence shell) are the electronic states before chemical bond formation, in the point-charge ligand field of the removed sublattice (formal oxidation states; exact multipole + penetration terms, background-dependent monopole omitted); states sharing an irrep of the little group at k mix into bonding/antibonding crystal orbitals (center), states without a partner remain nonbonding. Energies: symmetry-adapted extended Hückel (VSIP/core-level diagonal + Wolfsberg-Helmholz off-diagonal over exact Bloch STO overlap sums). The energy window opens on the frontier states; use "Show all energy levels" for the deep shells. Switch the k point with the buttons above. Crystal-orbital line colors: bonding / nonbonding / antibonding, from the left–right overlap population 2 Re cL†S cR of each state (COOP-style; semicore orthogonality tails excluded; value in the level's tooltip). Click or hover a level for its composition and the real-space wave function Re[ψ] of all its atomic-orbital components drawn on the k-commensurate supercell (drag to rotate; degenerate partners switchable). If you use CrystOD in your research, please cite: H. Koiso and Y. Mochizuki et al., Phys. Rev. B 110, 064104 (2024).