Self-consistent electronic spectrum of trigonal Te. Charge and momentum density, and Compton profile

Abstract

The electronic ground state of crystalline trigonal tellurium has been determined according to a self-consistent local-density-dependent approach with the Slater $X\ensuremath{\alpha}$ exchange correlation, and with orthogonalized-plane-wave and linear-combination-of-atomic-orbitals representations for valence and core states. Results are given for the valence electron charge and momentum density, the Compton profile, and the autocorrelation function of the one-electron density matrix. These quantities are discussed with respect to trigonal selenium, since no experimental data are available for these quantities for Te. A discussion of the chemical bonding in trigonal Te is given.