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Treatment of symmetry in the tight-binding method for crystals with several atoms per unit cell
Consistent treatment of symmetry in the tight-binding method, developed by Egorov et al [ Phys. Stat. Sol. 26 , 391 (1968)] for crystals with two atoms per unit cell, is generalized to crystals with several atoms per unit cell. A method is presented for expressing the matrix components of the tight-...
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Published in: | Physica scripta 2023-06, Vol.98 (6), p.65952 |
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Main Authors: | , |
Format: | Article |
Language: | English |
Subjects: | |
Citations: | Items that this one cites |
Online Access: | Get full text |
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Summary: | Consistent treatment of symmetry in the tight-binding method, developed by Egorov
et al
[
Phys. Stat. Sol.
26
, 391 (1968)] for crystals with two atoms per unit cell, is generalized to crystals with
several
atoms per unit cell. A method is presented for expressing the matrix components of the tight-binding Hamiltonian in terms of independent parameters using group-theoretical techniques. The method is demonstrated by obtaining an analytical form for the low-dimensional effective Hamiltonian describing the electronic structure of the 2
H
-TaSe
2
conduction band with quasi 2D hexagonal crystal structure. |
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ISSN: | 0031-8949 1402-4896 |
DOI: | 10.1088/1402-4896/accd29 |