[16a-PB03-1~10] 11 Superconductivity (Poster)

[16a-PB03-1] First-principles band calculations of FeSe using Heyd–Scuseria–Ernzerhof Exchange-Correlation functional

〇Hiroyuki Kawai¹, Yoshiaki Ono² (1.Niigata Univ. Graduate School of Science and Technology, 2.Niigata Univ. Faculty of Science)

Keywords:Iron-based superconductors, First-principles calculations, Hybrid functional

The Fermi surfaces (FSs) in iron-based superconductors consist of hole FSs centered at the Γ point and electron FSs centered at the M point. The experimentally observed FSs in the 1111, 122, and 111 systems are well reproduced by first-principles calculations, but the very small FSs observed in the 11 systems such as FeSe are not reproduced by first-principles calculations. Then, we will report the results of band dispersions and FSs calculated from the first-principles calculations with the use of the Heyd-Scuseria-Ernzerhof exchange-correlation functional. We will also report the results with the other exchange-correlation functionals.