[19p-A311-1~9] 1.1 Interdisciplinary and General Physics

1:15 PM - 1:30 PM JST(4:15 AM - 4:30 AM UTC)

[19p-A311-2] The first-principles analysis for multiplet excitation of a rare-earth system using QSGW

〇Katsuhiro Suzuki¹, Takao Kotani^2,3, Kazunori Sato^1,2 (1.Osaka Univ., 2.CSRN-Osaka, 3.Tottri Univ.)

Keywords:

rare-earth,first-principles calculation,multiplet excitation

We discuss the multiplet excitations in rare-earth compounds using first-principles calculation. The rare-earth system is a strongly correlated system. Therefore, we need to use the method to obtain more accurate electron correlations beyond the LDA/GGA. In this study, we use the QSGW method to consider correlations beyond the LDA/GGA. We obtain the band structure of rare-earth compounds and estimate the parameters of the many-body model Hamiltonian form QSGW. The merit of this method is that we can consider the material character of multiplet excitation in the framework of first-principle calculation. Finally, we compare the multiplet excitations between free ions and compounds.