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LDA+GTB Method for Band Structure Calculations in the Strongly Correlated Materials

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Strongly Correlated Systems

Part of the book series: Springer Series in Solid-State Sciences ((SSSOL,volume 171))

Abstract

We present the multielectron LDA+GTB (local density approximation plus generalized tight-binding) approach to the electronic structure calculations for the Mott insulators. This method is a straightforward generalization of the Hubbard perturbation theory which starts from the atomic limit. All local interactions within the unit cell are treated by the exact diagonalization of the multiband p−d Hamiltonian with the parameters calculated within LDA. Intercell Hoppings and interactions between the unit cells are considered as perturbation within the Hubbard X-operators representation. We also discuss the application of the LDA+GTB method to cuprates, manganites, and cobaltites.

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Acknowledgments

First of all, we would like to thank people with whom we collaborated to develop the LDA+GTB method: I.A. Nekrasov, Z.V. Pchelkina, Yu.S. Orlov, and V.I. Anisimov. We are also thankful to O.K. Andersen, A.F. Barabanov, P.J. Hirschfeld, K.I. Kikoin, N.M. Plakida, S. Sakai, A.-M.S. Tremblay, V.V. Val’kov, and R.O. Zaitsev for useful discussions.

This work was supported by the presidium of RAS program 18.7 “Quantum physics of condensed matter,” the program OFN RAS “Strong electron correlations,” RFFI Grants 09-02-00127, 09-02-00171, and 10-02-00251, the Siberian-Ural integration grant #40, Grant of President of Russia MK-1683.2010.2, Russian FTP SC-P891, and the Dynasty Foundation and International Centre for Fundamental Physics in Moscow.

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Authors and Affiliations

  1. Kirensky Institute of Physics, Siberian Branch of RAS, Krasnoyarsk, 660036, Russia

    Sergey G. Ovchinnikov, Vladimir A. Gavrichkov, Maxim M. Korshunov & Elena I. Shneyder

  2. Siberian Federal University, 79 Svobodny Prospect, Krasnoyarsk, 660041, Russia

    Sergey G. Ovchinnikov & Vladimir A. Gavrichkov

  3. Reshetnev Siberian State Aerospace University, Krasnoyarsk, 660014, Russia

    Sergey G. Ovchinnikov & Elena I. Shneyder

  4. Department of Physics, University of Florida, Gainesville, FL, 32611, USA

    Maxim M. Korshunov

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  1. Sergey G. Ovchinnikov
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  2. Vladimir A. Gavrichkov
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  3. Maxim M. Korshunov
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  4. Elena I. Shneyder
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Correspondence to Sergey G. Ovchinnikov .

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Editors and Affiliations

  1. Dipartimento di Fisica "E.R. Caianiello", Università degli Studi di Salerno, Via Ponte don Melillo, Fisciano (SA), 84084, Italy

    Adolfo Avella

  2. Dipartimento di Fisica "E.R. Caianiello", Università degli Studi di Salerno, Via Ponte don Melillo, Fisciano (SA), 84084, Italy

    Ferdinando Mancini

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Ovchinnikov, S.G., Gavrichkov, V.A., Korshunov, M.M., Shneyder, E.I. (2012). LDA+GTB Method for Band Structure Calculations in the Strongly Correlated Materials. In: Avella, A., Mancini, F. (eds) Strongly Correlated Systems. Springer Series in Solid-State Sciences, vol 171. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-21831-6_5

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  • DOI: https://doi.org/10.1007/978-3-642-21831-6_5

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