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

Z. V. Pchelkina, D. E. Kondakov, I. V. Leonov, V. I. Anisimov, V. A. Gavrichkov, S. G. Ovchinnikov

Research output: Contribution to journalArticlepeer-review

Abstract

In this paper, we proposed ab initio calculation of hopping parameters for La2CuO4. 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 d3z2 - r2 and apical Oa p z orbitals is shown. The parameters obtained are used to calculate the band structure of undoped La 2CuO4 in the framework of the multiband p-d model in the regime of strong electron correlations.

Original languageEnglish
Pages (from-to)S13-S16
JournalPhysics of Metals and Metallography
Volume101
Issue number1 SUPPL.
DOIs
Publication statusPublished - Jul 2006
Externally publishedYes

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