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arxiv 0805.0212 v1 pith:ZVL24WWG submitted 2008-05-02 cond-mat.mtrl-sci

Band Offsets at the Si/SiO₂ Interface from Many-Body Perturbation Theory

classification cond-mat.mtrl-sci
keywords bandoffsetstheorycorrectionsinterfacemany-bodyperturbationabsolute
verification ladder T0 review T1 audit T2 compute T3 formal T4 reserved
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We use many-body perturbation theory, the state-of-the-art method for band gap calculations, to compute the band offsets at the Si/SiO$_2$ interface. We examine the adequacy of the usual approximations in this context. We show that (i) the separate treatment of band-structure and potential lineup contributions, the latter being evaluated within density-functional theory, is justified, (ii) most plasmon-pole models lead to inaccuracies in the absolute quasiparticle corrections, (iii) vertex corrections can be neglected, (iv) eigenenergy self-consistency is adequate. Our theoretical offsets agree with the experimental ones within 0.3 eV.

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