Electronic Band Structure of Arsenic. I. Pseudopotential Approach

The electronic band structure of arsenic is studied by means of a pseudopotential approach. The pseudopotential has been chosen by (a) fitting the "atomic" pseudopotential of Ge to a four-parameter curve and (b) adjusting the parameters slightly so as to allow comparison of the various theoretical curves with the experimental data. The energy bands are determined by diagonalizing a fairly large (≈90×90) secular determinant. Spin-orbit coupling is included a posteriori. Group-theoretical analysis is carried out throughout the Brillouin zone and use is made of the classification of the levels as well as the compatibility relations. It is found that the holes are located at $T$, the center of the hexagonal face. The electrons are probably distributed in six equivalent pockets, each one located along a binary axis in a pseudohexagonal face, near its center $L$.