Electronic structure of valence band of ferroelectric SbSI crystals

V. Lazauskas
2006 Lithuanian Journal of Physics  
The form and electronic structure of the valence band (VB) of the ferroelectric SbSI crystal was calculated by solving the Hartree-Fock-Roothaan matrix equation. The diagonal eigenvalue matrix ε gives the electron state energies. These energies were also studied experimentally by PHI 5700 / 660 Physical Electronics Spectrometer using Al Kα monochromatic radiation (1486.6 eV) as the excitation source. The spectrum of the VB electronic levels was approximated by the Gauss functions. The form of
more » ... e VB depends on the width of the Gauss function and the number of SbSI molecules, which were taken into account in the model of SbSI crystal. The obtained theoretical density of states and the VB form of SbSI crystal is close to the experimental one.
doi:10.3952/lithjphys.46206 fatcat:uf3c47ryarg7hpdb5mus64hase