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 -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 -point phonons with the strongest electron-phonon interaction are the A2u 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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