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Bond model for semiconducting materials
Author(s) -
Garbato L.,
Manca P.,
Mula G.
Publication year - 1981
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560190630
Subject(s) - hamiltonian (control theory) , linear combination of atomic orbitals , semiconductor , band gap , lattice (music) , materials science , condensed matter physics , statistical physics , computational chemistry , chemistry , thermodynamics , physics , quantum mechanics , mathematics , atomic orbital , mathematical optimization , acoustics , electron
A bond model directly derived from an LCAO Hamiltonian is applied to the study of Group IV elemental semiconductors. The derivation has been made through suitable approximations of the interaction integrals. The average and the lowest energy gaps of C, Si, Ge, and α‐Sn are then computed with the use of just one parameter. The overall reliability of the model has been checked by computing the lattice dilatation contribution to the temperature coefficient of the lowest energy gap of Ge. The result is in excellent agreement with the experiment.