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Reconstruction of Si(001): A Comparison Study of Many Body Potential Calculations
Author(s) -
Cai Jun,
Wang JianSheng
Publication year - 2001
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 - 10.1002/1521-3951(200102)223:3<773::aid-pssb773>3.0.co;2-8
Subject(s) - surface reconstruction , covalent bond , materials science , function (biology) , surface (topology) , molecular physics , computational chemistry , physics , chemistry , quantum mechanics , mathematics , geometry , evolutionary biology , biology
The Tersoff potential and a recently developed potential function for covalent materials (phys. stat. sol. (b) 212 , 9 (1999)) are used to simulate the reconstruction of Si(001) surface. We obtain a dimered (2 × 1) reconstruction with an asymmetric rearrangement of atoms in deeper layers in Z ‐direction using Tersoff's potential and an asymmetric buckled dimered (2 × 1) reconstruction using the recently developed potential. The latter is in agreement with results from the first principles calculations or experiments.