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Energies and Structures of (111) Coincidence Twist Boundaries in 3C‐SiC, Diamond, and Silicon
Author(s) -
Kohyama M.,
Yamamoto R.,
Doyama M.
Publication year - 1986
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.2221360103
Subject(s) - diamond , twist , silicon , coincidence , condensed matter physics , materials science , crystallography , covalent bond , diamond cubic , atomic units , lattice (music) , relaxation (psychology) , molecular physics , atomic physics , chemistry , physics , geometry , quantum mechanics , metallurgy , medicine , psychology , social psychology , alternative medicine , mathematics , pathology , acoustics
The energies and structures of (111) coincidence twist boundaries in covalent crystals, 3C‐SiC, diamond, and silicon are calculated for the first time using the tight‐binding type electronic theory (bond orbital model). The repulsive interactions between atoms at short distances are expressed by Born‐Mayer potentials. After lattice relaxation, the energies of the twist boundaries do not scale with the Σ‐values in each material.