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Consistent Treatment of Symmetry in the Tight Binding Approximation
Author(s) -
Egorov R. F.,
Reser B. I.,
Shirokovskii V. P.
Publication year - 1968
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.19680260202
Subject(s) - hamiltonian (control theory) , tight binding , symmetry (geometry) , hamiltonian matrix , hexagonal crystal system , symmetry operation , physics , symmetry group , crystal structure , quantum mechanics , mathematical physics , condensed matter physics , mathematics , electronic structure , chemistry , geometry , crystallography , symmetric matrix , eigenvalues and eigenvectors , mathematical optimization
The form of Hamiltonian matrix components in the tight binding approximation are deduced group‐theoretically taking into account the space symmetry of the problem, time‐reversal symmetry and hermiticity of the Hamiltonian. This method enables the calculations for any complicated crystal structure, when the spin is included respectively not regarded. Calculations for hexagonal close‐packed structure illustrate the procedure.