4.6 Article

Model-mapped random phase approximation to evaluate superconductivity in the fluctuation exchange approximation from first principles

期刊

PHYSICAL REVIEW B
卷 99, 期 19, 页码 -

出版社

AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.99.195141

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资金

  1. JSPS KAKENHI [16K21175, 17K05499]
  2. Computing System for Research in Kyushu University (ITO system)
  3. supercomputer system in RIKEN (HOKUSAI)
  4. supercomputer system in ISSP (sekirei)
  5. Grants-in-Aid for Scientific Research [17K05499] Funding Source: KAKEN

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We have applied the model-mapped random phase approximation (RPA) [H. Sakakibara et al., J. Phys. Soc. Jpn. 86, 044714 (2017)] to the cuprate superconductors La2CuO4 and HgBa2CuO4, resulting in two-orbital Hubbard models. All the model parameters are determined based on first-principles calculations. For the model Hamiltonians, we perform fluctuation exchange calculation. Results explain relative height of T-c observed in experiment for La2CuO4 and HgBa2CuO4. In addition, we give some analyses for the interaction terms in the model, especially comparisons with those of the constrained RPA.

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