Rubidium superoxide: A p-electron Mott insulator
- Kováčik, Roman School of Physics, Trinity College Dublin, Ireland - Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, Jülich, Germany
- Werner, Philipp Department of Physics, University of Fribourg, Switzerland
- Dymkowski, Krzysztof School of Physics, Trinity College Dublin, Ireland - Materials Theory, ETH Zürich, Switzerland
- Ederer, Claude School of Physics, Trinity College Dublin, Ireland - Materials Theory, ETH Zürich, Switzerland
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17.08.2012
Published in:
- Physical Review B - Condensed Matter and Materials Physics. - 2012, vol. 86, no. 7, p. 075130
English
Rubidium superoxide, RbO₂, is a rare example of a solid with partially filled electronic p states, which allows us to study the interplay of spin and orbital order and other effects of strong electronic correlations in a material that is quite different from the conventional d or f electron systems. Here we show, using a combination of density functional theory (DFT) and dynamical mean-field theory, that at room temperature RbO₂ is indeed a paramagnetic Mott insulator. We construct the metal-insulator phase diagram as a function of temperature and Hubbard interaction parameters U and J. Due to the strong particle-hole asymmetry of the RbO₂ band structure, we find strong differences compared to a simple semielliptical density of states, which is often used to study the multiband Hubbard model. In agreement with our previous DFT study, we also find indications for complex spin and orbital order at low temperatures.
- Faculty
- Faculté des sciences et de médecine
- Department
- Département de Physique
- Language
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- English
- Classification
- Physics
- License
- License undefined
- Identifiers
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- RERO DOC 29756
- DOI 10.1103/PhysRevB.86.075130
- Persistent URL
- https://folia.unifr.ch/unifr/documents/302603
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