The self-consistent Lineat Muffin Tin Orbital (LMTO) energy band method is applied to the case of the open structures (zinc blende) usual for many semi-conductors using GaAs as an example. Empty spheres are inserted into the most open parts of the structure and each sphere is assigned a spherically symmetric potential. The resulting band structure, density-of-state functions and XPS spectra (including matrix elements) are presented. Good agreement with more elaborate ab initio band results as well as with experiment is found. We conclude that the self-consistent LMTO approach using empty spheres provides a very efficient scheme for studying open structures.
ASJC Scopus subject areas
- Physics and Astronomy(all)