The self‐consistent electronic structure of trigonal selenium

The ab initio self‐consistent energy band structure of trigonal selenium based on the Hartree‐Fock‐Slater formalism has been determined with the self‐consistent symmetrized OPW method (SCSOPW). The influence of lattice constants, exchange potential, and relativistic effects is discussed. The density of states and effective mass components have been determined. Valence band triplet charge densities are presented for discussions of bonding properties. X‐ray form factors have also been evaluated. The determined properties are satisfactory except for the optical gap.