REAL-SPACE FIRST PRINCIPLES CALCULATION OF THE QUASI-PARTICLE SPECTRUM IN SEMICONDUCTORS - APPLICATION TO INTERSTITIAL O IN SI

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.