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arXiv · 1310.6872

Density Functional Theory and Generalized Tight-Binding combined method for Hubbard fermion-phonon coupling study in strongly correlated LSCO-system

J. Spitaler·E. I. Shneyder·E. E. Kokorina·I. A. Nekrasov·V. A. Gavrichkov·C. Ambrosch-Draxl·S. G. Ovchinnikov
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Abstract

We present ab initio results for the electron-phonon interaction of the Γ-point phonons in the tetragonal high-temperature phase of La2CuO4. Eigenfrequencies and eigenvectors for the symmetry-allowed phonon modes are calculated with the full-potential augmented plane wave+local orbitals method using the frozen phonon approach. It is found that the Γ-point phonons with the strongest electron-phonon interaction are the A{2u} modes with 236 cm^{-1}, 131 cm^{-1} and 476 cm^{-1}. To take effect of strong electron on-site interaction into account we use generalized tight-binding method that results in the interaction of phonons with Hubbard fermions forming quasiparticle's band structure. Finally, the matrix elements of Hubbard fermion-phonon interaction and their reduction due to strong electron correlation are obtained.

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J. Spitaler, E. I. Shneyder, E. E. Kokorina, I. A. Nekrasov, V. A. Gavrichkov, C. Ambrosch-Draxl, S. G. Ovchinnikov. 2013-10-25. Density Functional Theory and Generalized Tight-Binding combined method for Hubbard fermion-phonon coupling study in strongly correlated LSCO-system. https://arxiv.org/abs/1310.6872

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