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Orbital order, stacking defects and spin-fluctuations in the $p$-electron molecular solid RbO$_2$

Authors
  • Ylvisaker, E. R.
  • Singh, R. R. P.
  • Pickett, W. E.
Type
Preprint
Publication Date
Dec 14, 2009
Submission Date
Dec 11, 2009
Identifiers
DOI: 10.1103/PhysRevB.81.180405
Source
arXiv
License
Yellow
External links

Abstract

We examine magnon and orbiton behavior in localized O$_2$ anti-bonding molecular $\pi^*$ orbitals using an effective Kugel-Khomskii Hamiltonian derived from a two band Hubbard model with hopping parameters taken from {\em ab initio} density functional calculations. The considerable difference between intraband and interband hoppings leads to a strong coupling between the spin wave dispersion and the orbital ground state, providing a straightforward way of experimentally determining the orbital ground state from the measured magnon dispersion. The near degeneracy of different orbital ordered states leads to stacking defects which further modulate spin-fluctuation spectra. Proliferation of orbital domains disrupts long-range magnetic order, thus causing a significant reduction in the observed N\'eel temperature.

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