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A Simple Tight‐Binding Model Applicable to Calculations of the Band Structure of Amorphous Germanium
Author(s) -
Henderson D.
Publication year - 1974
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.2220620223
Subject(s) - dihedral angle , tight binding , germanium , rotation (mathematics) , bond length , amorphous solid , materials science , simple (philosophy) , molecular physics , crystallography , spherical harmonics , electronic band structure , computational chemistry , condensed matter physics , chemistry , electronic structure , physics , crystal structure , geometry , mathematics , quantum mechanics , molecule , optoelectronics , silicon , philosophy , hydrogen bond , epistemology
A simple semi‐empirical tight‐binding model applicable to germanium is presented which takes into account the effects of rotation of the dihedral angle and of bond distortions. The effects of rotation of the dihedral angle are taken into account by including all interactions between nearest‐neighbors, the effects of distortions in bond angles by means of a two‐center approximation together with the properties of spherical harmonics, and the effects of distortions in bond‐length by fitting the matrix elements to the sophisticated band calculations of Herman et al. not only for crystalline Ge at the observed density but also for uniformly compressed and dilated crystalline Ge. Comparison of the results of this model with sophisticated calculations for various polymorphs of Ge shows that this model is, at very least, qualitatively satisfactory and should be useful in band structure calculations for amorphous Ge.