Inversion of 4f-states in CeB6 thermally excited at 430 K

The 4f states of Ce in a typical Kondo crystal, CeB(6), are split into an excited state Gamma(7) and the ground state Gamma(8), with an excitation energy at 560 K. The electron-density distribution of the thermally excited state was measured at 430 K using a four-circle diffractometer equipped with a small furnace. In contrast to the previous results at lower temperature, electrons are transferred from B(6) to Ce at 430 K. X-ray atomic-orbital analysis revealed that the 5d-Gamma(8) orbitals (the energy level of which is similar to that of the B-2p orbitals) are fully occupied and the 4f-Gamma(7) orbitals are more populated than the 4f-Gamma(8) orbitals. Fully occupied 5d-Gamma(8) makes the 4f-Gamma(8) states unstable and the energy levels of 4f-Gamma(7) and 4f-Gamma(8) are inverted.