A first-principles downfolding framework that includes short- and long-range electron-phonon coupling predicts large phonon screening of electron interactions, including an attractive nearest-neighbor interaction in GeTe.
Effective Hamiltonian for cuprate superconductors derived from multi-scale ab initio scheme with level renormalization
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abstract
Three-types (three-band, two-band and one-band) of effective Hamiltonians for the HgBa$_2$CuO$_4$ and three-band effective Hamiltonian for La$_2$CuO$_4$ are derived beyond the level of the constrained-GW approximation combined with the self-interaction correction (cGW-SIC) derived in Hirayama et al. Phys. Rev. B 98, 134501 (2018) by improving the treatment of the interband Hartree energy. The charge gap and antiferromagnetic ordered moment show good agreement with the experimental results when the present effective Hamiltonian is solved, indicating the importance of the present refinement. The obtained Hamiltonians will serve to clarify the electronic structures of these copper oxide superconductors and to elucidate the superconducting mechanism.
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Theory of ab initio downfolding with arbitrary range electron-phonon coupling
A first-principles downfolding framework that includes short- and long-range electron-phonon coupling predicts large phonon screening of electron interactions, including an attractive nearest-neighbor interaction in GeTe.