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Calculation of atomic relaxation near the (111) 1 × 1 surface of covalent semiconductors: Tight‐binding Green's function approach
Author(s) -
Masuda K.
Publication year - 1981
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.2221070217
Subject(s) - tight binding , covalent bond , semiconductor , relaxation (psychology) , function (biology) , surface (topology) , condensed matter physics , chemistry , semiconductor materials , atomic physics , materials science , molecular physics , computational chemistry , physics , electronic structure , quantum mechanics , geometry , mathematics , psychology , social psychology , organic chemistry , evolutionary biology , biology
The atomic relaxations near the (111) 1 × 1 covalent semiconductor (C, Si, and Ge) surfaces are calculated using a tight‐binding Green's function approach and compared with the results of LEED experiments as well as those of other theoretical calculations. The present calculation takes into account the repulsive interaction energies between adjacent atomic sites and uses a total energy minimization procedure. It is shown that the change in the topmost interlayer spacing δ 0 depends strongly on the material and subsurface relaxation is unimportant. The value of δ 0 increases rapidly as going C(≈ 1%) → Si(≈ 5%) → Ge(≈ 13%). Simple physical interpretation for this behaviour is also given.