Ab initio calculation of the parameters and band structure of the multiband p-d model for La2CuO4

In this paper, we proposed ab initio calculation of hopping parameters for La^sub 2^CuO^sub 4^. The Wannier-function projection procedure of obtaining a small Hamiltonian in real space for different sets of bands of interest was used. The importance of taking into account Cu (ProQuest: Formulae and/or non-USASCII text omitted; see image) and apical O^sub a^ p ^sub z^ orbitals is shown. The parameters obtained are used to calculate the band structure of undoped La^sub 2^CuO^sub 4^ in the framework of the multiband p-d model in the regime of strong electron correlations.[PUBLICATION ABSTRACT]