[22p-F407-1~15] 1.1 Interdisciplinary and General Physics

[22p-F407-2] The analysis of multiplet excitation of local f-orbitals using QSGW

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

Keywords:photoluminescence of rare-earth, first-principle calculation

In this study, we focus on the multiplet excitations of local f-orbitals. These excitations are difficult to analyze by DFT, because it is necessary to consider more accurate electron correlations and to solve the many-body Hamiltonian. To consider more accurate correlations, we use the QSGW method. We estimate interactions of the many-body Hamiltonian from the QSGW result. However, the QSGW result is a one-body problem, so we can not compare directly the many-body Hamiltonian. Then, we approximate the many-body Hamiltonian using the mean-field theory. We compare the QSGW result and MF Hamiltonian and estimate interactions of the many-body Hamiltonian. Finally, we obtain eigenvalues of this many-body Hamiltonian and discuss the multiplet excitations of trivalent rare-earth ions.