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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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Bibliographic Details
Published in:Physica scripta 2023-06, Vol.98 (6), p.65952
Main Authors: Melnikov, N B, Reser, B I
Format: Article
Language:English
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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.
ISSN:0031-8949
1402-4896
DOI:10.1088/1402-4896/accd29