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Valence activity of SO-coupled atomic core shells in solid compounds of heavy elements.

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Quantum-chemically studying thorium dioxide and uranium trioxide reveals novel electronic structure effects. These findings, including "pushing up from below" and spin-orbit splitting, offer new possibilities for electronic materials.

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Area of Science:

  • Solid-state chemistry
  • Quantum chemistry
  • Materials science

Background:

  • Atomic orbital-energy patterns exhibit chemically relevant changes across light to heavy elements.
  • These changes are significant for both fundamental chemical theory and practical material applications.

Purpose of the Study:

  • To quantum-chemically investigate the geometric and electronic structures of solid thorium dioxide ([ThO2]) and various uranium trioxide ([UO3]) phases.
  • To analyze these structures at a realistic relativistic level, considering the effects of spin-orbit (SO) coupling.

Main Methods:

  • Relativistic quantum-chemical calculations were performed.
  • Geometric and electronic structures of [ThO2] and [UO3] phases were analyzed.
  • The influence of spin-orbit coupling on electronic band structures was examined.

Main Results:

  • The smallest band gap was observed for delta-[UO3], characterized by short U-O distances and high Oh symmetry.
  • A phenomenon termed "pushing up from below" (PFB) was identified, driven by Pauli-repulsion and covalent mixing involving U(6p) and O(2p) orbitals.
  • Significant spin-orbit splitting of the light element's valence band was observed, linked to PFB.

Conclusions:

  • PFB and PFB-induced SO splitting, previously unconsidered in solid-state science, have been demonstrated.
  • These findings reveal new mechanisms influencing electronic structures in heavy element compounds.
  • The study opens avenues for novel electronic material applications based on these principles.