Density Functional Theory and Generalized Tight-Binding combined method for Hubbard fermion-phonon coupling study in strongly correlated LSCO-system
Abstract
We present ab initio results for the electron-phonon interaction of the \Gamma-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 \Gamma-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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Cite
@article{arxiv.1310.6872,
title = {Density Functional Theory and Generalized Tight-Binding combined method for Hubbard fermion-phonon coupling study in strongly correlated LSCO-system},
author = {J. Spitaler and E. I. Shneyder and E. E. Kokorina and I. A. Nekrasov and V. A. Gavrichkov and C. Ambrosch-Draxl and S. G. Ovchinnikov},
journal= {arXiv preprint arXiv:1310.6872},
year = {2013}
}
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7 pages