A new hybrid LDA and Generalized Tight-Binding method for the electronic structure calculations of strongly correlated electron systems

(2) Institute of Metal Physics; I.A. Nekrasov (2); Krasnoyarsk; M.M. Korshunov (1); RAS-Ural Division; Russia; Russia); S.G. Ovchinnikov (1); Siberian Branch of RAS; V.A. Gavrichkov (1)

arxiv: cond-mat/0505341 · v1 · submitted 2005-05-13 · ❄️ cond-mat.str-el · cond-mat.supr-con

A new hybrid LDA and Generalized Tight-Binding method for the electronic structure calculations of strongly correlated electron systems

V.A. Gavrichkov (1) , M.M. Korshunov (1) , S.G. Ovchinnikov (1) , I.A. Nekrasov (2) , Z.V. Pchelkina (2) , V.I. Anisimov (2) ((1) L.V. Kirensky Institute of Physics , Siberian Branch of RAS , Krasnoyarsk

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Russia (2) Institute of Metal Physics RAS-Ural Division Yekaterinburg Russia)

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classification ❄️ cond-mat.str-el cond-mat.supr-con

keywords modelelectronelectronicgeneralizedhybridmethodmultibandscheme

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A novel hybrid scheme is proposed. The {\it ab initio} LDA calculation is used to construct the Wannier functions and obtain single electron and Coulomb parameters of the multiband Hubbard-type model. In strong correlation regime the electronic structure within multiband Hubbard model is calculated by the Generalized Tight-Binding (GTB) method, that combines the exact diagonalization of the model Hamiltonian for a small cluster (unit cell) with perturbation treatment of the intercluster hopping and interactions. For undoped La$_2$CuO$_4$ and Nd$_2$CuO$_4$ this scheme results in charge transfer insulators with correct values of gaps and dispersions of bands in agreement to the ARPES data.

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A new hybrid LDA and Generalized Tight-Binding method for the electronic structure calculations of strongly correlated electron systems

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