Ab Initio Calculation of Ground- and Excited-State Properties of Surfaces

摘要

A new approach for surface studies using the density functional formalism for structural determination and a first principles many-body theory for the quasiparticle surface state energies is discussed. The many-body calculation involves the evaluation of the electron self-energy operator including both local fields and dynamical screening effects. Results for the Ge(111):As and Si(111):As surface are in excellent agreement with recent angle-resolved photoemission data and show a substantially larger gap between the empty and occupied surface states in comparison to local density functional calculations. (ERA citation 12:034228)