Key role of hybridization between actinide 5f and oxygen 2p orbitals for electronic structure of actinide dioxides

Abstract

In order to promote our understanding on electronic structure of actinide dioxides, we construct a tight-binding model composed of actinide $5f$ and oxygen $2p$ electrons, which is called $f$-$p$ model. After the diagonalization of the $f$-$p$ model, we compare the eigenenergies in the first Brillouin zone with the results of relativistic band-structure calculations. Here we emphasize a key role of $f$-$p$ hybridization in order to understand the electronic structure of actinide dioxides. In particular, it is found that the position of energy levels of ${\Gamma }_7$ and ${\Gamma }_8$ states determined from crystalline electric field potentials depends on the $f$-$p$ hybridization. We clarify the condition on the $f$-$p$ hybridization to explain the electronic structure which is consistent with the local crystalline electric field state. We briefly discuss the region of the absolute values of the Slater-Koster integrals for $f$-$p$ hybridization concerning the appearance of octupole ordering in NpO${}_2$.

8 pages, 5 figures

References in corpus (6)

• Orbital ordering phenomena in $d$- and $f$-electron systems
• Microscopic theory of multipole ordering in NpO2
• Analysis of f-p model for octupole ordering in NpO2
• First-Principles Theory of Multipolar Order in Neptunium Dioxide
• Multipole ordering in f-electron systems on the basis of a j-j coupling scheme
• Multipole ordering in f-electron systems

Cited by in corpus (1)

• First-principles theory of magnetic multipoles in condensed matter systems