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TU Dresden » Faculty of Mechanical Science and Engineering » Institute for Materials Science » Chair of Materials Science and Nanotechnology

» presentations   » 2003.02.24-28

Obtaining band structures and transport properties from a local Green function

M. Albrecht and G. Cuniberti

Korrelationstage 2003

2003.02.24-28; Dresden, Germany

Two basic methods to assess correlation effects on an ab initio level for excited states in semiconductors and insulators are presented. The construction of an effective Hamiltonian and a Green function approach are described. Both methods are based on a local description of the correlation effects, using Wannier-type Hartree Fock orbitals as a starting point. Numerical efficiency is derived from the combination of the correlation methods with a general incremental scheme which allows to focus on the important correlation contributions and arranges them in rapidly converging series. This scheme also gives a guideline to the economic use of suitable approximations for different contributions. The methods suggested lead to systematically improvable numerical results. Their feasibility is demonstrated in applications to the valence-bands of Si and C and the band structures of the ionic crystals LiH and LiF. A good overall agreement with experiments is achieved. Further application of the Green functions method to electron transport on the nanoscale is explored.

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Prof. Dr. Gianaurelio Cuniberti
Ms Sylvi Katzarow
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