A. Lizonnordstrom et F. Yndurain, REAL-SPACE FIRST PRINCIPLES CALCULATION OF THE QUASI-PARTICLE SPECTRUM IN SEMICONDUCTORS - APPLICATION TO INTERSTITIAL O IN SI, Solid state communications, 94(5), 1995, pp. 335-340
A real space method to calculate the quasiparticle spectrum near defec
ts in crystalline semiconductors is developed. The quasiparticle spect
rum is obtained by means of the self-energy correction to the Hartree-
Fock eigenvalues. The calculated valence and lower conduction bands of
crystalline silicon are in good agreement with spectroscopic data. Th
e method is applied to interstitial oxygen in silicon, the calculated
impurity induced quasiparticle energy levels are in good agreement wit
h experimental data.