| Autor: |
Saito, Harutaka, Suzuki, Katsuhiro, Sato, Kazunori, Kotani, Takao |
| Zdroj: |
Japanese Journal of Applied Physics; March 2024, Vol. 63 Issue: 3 p032001-032001, 1p |
| Abstrakt: |
We apply a method [Phys. Rev. B108, 035141 (2023)], which can treat the multiplet excitations in the first-principles method, to a typical pressure indicator α-Al2O3:Cr3+. After optimizing the crystal structure under hydrostatic pressure from 0.0 to 35.0 GPa in the usual first-prinicple calculations, we obtain the multiplet energies in the method. That is, we conduct the exact diagonalization of the crystal-field model Hamiltonian which is directly determined based on the result of the quasiparticle self-consistent GW method. Our method has no parameters by hand. The calculated pressure dependences of the excitation energies agree well with those of experiments. |
| Databáze: |
Supplemental Index |
| Externí odkaz: |
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