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Treatment of symmetry in the tight-binding method for crystals with several atoms per unit cell

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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… Click to show full abstract

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 2H-TaSe2 conduction band with quasi 2D hexagonal crystal structure.

Keywords: per unit; atoms per; tight binding; unit cell

Journal Title: Physica Scripta
Year Published: 2023

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