Systematic derivation of ab initio effective Hamiltonians for iron-based superconductors

Iron-based superconductors have attracted much attentions since its discovery at 2008. Owing to huge amount of studies, more than a dozen iron-based superconductors including related compounds have been found. In this study, combining the first-principles calculations and accurate numerical methods for treating quantum lattice models [1], we systematically obtain and analyze first-principle effective Hamiltonians of more than 20 iron-based superconductor and the related compounds. We perform the band calculation using Quantum ESPRESSO [2], derive the ab initio effective Hamiltonians using RESPACK [3], and analyze the Hamiltonians using mVMC [4]. As a result, we show the materials dependence of the microscopic parameters/physical quantities, and their relations with the superconducting transition temperatures.

[1] M. Imada and T. Miyake, J. Phys. Soc. Jpn. 79, 112001 (2010)
[2] https://www.quantum-espresso.org
[3] https://sites.google.com/view/kazuma7k6r
[4] http://www.pasums.issp.u-tokyo.ac.jp/mvmc/en/