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- W2046688183 abstract "The nearest neighbor's L.C.A.O. approximation is applied to systems having equivalent bonds. This is first done for a sp basis in a two-center tight-binding approximation which yields in general five independent interatomic parameters βss, βsσ, βσs, βσσ, βππ of which the last one is usually much smaller. It is demonstrated that the Hamiltonian corresponding to the inclusion of the first four parameters can quite generally be reduced to a one band Hamiltonian. An application is made to the case of group IV elements. An extension to more complicated symmetrically bonded systems such as SiO2 is also presented. It is shown that a nearest neighbors' tight binding approximation cannot give an accurate description of these systems. The method is then extended to include nearest neighbors overlap integrals, which allows a much better fit to the band structure of SiO2." @default.
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- W2046688183 date "1981-07-01" @default.
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- W2046688183 title "Reduction of nearest neighbours L.C.A.O. Hamiltonians for systems with equivalent bonds" @default.
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- W2046688183 doi "https://doi.org/10.1016/0038-1098(81)90325-2" @default.
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