Correlation effects in p-electron magnets: the case of RbO_2

Abstract

We present results of GGA+U calculations for the "d^0 magnet" RbO_2, where magnetic properties are due to partially filled oxygen p orbitals. We show that on-site interactions on the oxygen sites lead to a strong tendency towards the formation of an orbitally polarized insulating state, in contrast to the half-metallic behavior predicted for this class of compounds within pure LDA/GGA. The obtained energy differences between different orbitally ordered configurations are sizeable, indicating an orbital ordering temperature higher than the antiferromagnetic Neel temperature of ~15 K. Our results demonstrate the importance of correlation effects in p electron magnets such as RbO_2.

5 pages, 6 figures

References in corpus (1)

• Fingerprints of Spin-Orbital Physics in Crystalline O${}_2$

Cited by in corpus (14)

• Identification of a telecom wavelength single photon emitter in silicon
• Ferromagnetic spin coupling of 2p-impurities in band insulators stabilized by intersite Coulomb interaction: Nitrogen-doped MgO
• d0 Ferromagnetic Interface Between Non-magnetic Perovskites
• Spin-orbital physics for p orbitals in alkali RO_2 hyperoxides --- generalization of the Goodenough-Kanamori rules
• Antiferromagnetic and structural transitions in the superoxide KO2 from first principles: A 2p-electron system with spin-orbital-lattice coupling
• Magnetism of sodium superoxide
• Orbital order, stacking defects and spin-fluctuations in the $p$-electron molecular solid RbO${}_2$
• Molecule Oxygen Induced Ferromagnetism and Half-metallicity in α-BaNaO4: A First Principles Study
• Rubidium superoxide: a p-electron Mott insulator
• Origin of monoclinic distortion and its impact on the electronic properties in KO${}_2$
• Single-site DFT+DMFT for vanadium dioxide using bond-centered orbitals
• Role of electronic correlations in Ga
• Mott physics in $2p$ electron dioxygenyl magnet : O${}_2$$M$F${}_6$ ($M$=Sb, Pt)
• Spin-Orbital Ordering in Alkali Superoxides