Three-types (three-band, two-band and one-band) of effective Hamiltonians for the HgBa2CuO4 and three-band effective Hamiltonian for La2CuO4 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.
@article{arxiv.1901.00763,
title = {Effective Hamiltonian for cuprate superconductors derived from multi-scale ab initio scheme with level renormalization},
author = {Motoaki Hirayama and Takahiro Misawa and Takahiro Ohgoe and Youhei Yamaji and Masatoshi Imada},
journal= {arXiv preprint arXiv:1901.00763},
year = {2019}
}
Comments
23 pages, 21 figures and supplementary material(22 pages). arXiv admin note: text overlap with arXiv:1708.07498