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Electronic structure of the Ge(111)‐5 × 5 wetting layer on Si(111)‐7 × 7
Author(s) -
Psiachos D.,
Stott M. J.
Publication year - 2007
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200743047
Subject(s) - dangling bond , charge density , fermi level , condensed matter physics , electronic structure , fermi surface , materials science , density functional theory , substrate (aquarium) , ab initio , chemistry , molecular physics , silicon , computational chemistry , physics , superconductivity , electron , oceanography , organic chemistry , quantum mechanics , geology , metallurgy
This work reports an ab initio study of the Ge(111)‐5 × 5 reconstruction, which forms on top of a Si(111)‐7 × 7 substrate. Detailed descriptions of the structural and electronic properties of this surface, obtained from density‐functional calculations, are presented and analyzed. Many similarities with the structural and electronic–electronic properties of related structures such as Si(111)‐7 × 7 and Si(111)‐5 × 5 were found, in particular the similar localisation properties of the eigenstates around the fermi level, the non‐zero density of states at the fermi level, a larger charge density associated with the dangling bonds on the faulted half cell compared with those of the unfaulted half, and the structural relaxations of key surface atoms and bonds, although the magnitudes of these relaxations are somewhat smaller than has been calculated for Si(111)‐7 × 7. The calculated charge density distribution is interpreted in terms of population analysis to obtain information on the bonding mechanisms at the surface. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)