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World Scientific Publishing, Modern Physics Letters B, 24(26), p. 1230016

DOI: 10.1142/s0217984912300165

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Cuprates, Manganites, and Cobaltites: Multielectron Approach to the Band Structure

This paper is available in a repository.
This paper is available in a repository.

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Abstract

High-Tc superconductors with CuO 2 layers, manganites La 1-x Sr x MnO 3 and cobaltites LaCoO 3 present several mysteries in their physical properties. Most of them are believed to come from the strongly-correlated nature of these materials. From the theoretical viewpoint, there are many hidden rocks in making the consistent description of the band structure and low-energy physics starting from the Fermi-liquid approach. Here, we discuss the alternative method — multielectron approach to the electronic structure calculations for the Mott insulators — called LDA + GTB (local density approximation + generalized tight-binding) method. Its origin is a straightforward generalization of the Hubbard perturbation theory in the atomic limit and the multiband p-d Hamiltonian with the parameters calculated within LDA. We briefly discuss the method and focus on its applications to cuprates, manganites and cobaltites.