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Journal Article

Pressure induced insulator/half-metal/metal transition in a strongly correlated p-electron system

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Doll,  K.
Abteilung Jansen, Former Departments, Max Planck Institute for Solid State Research, Max Planck Society;

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Jansen,  M.
Abteilung Jansen, Former Departments, Max Planck Institute for Solid State Research, Max Planck Society;

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Citation

Naghavi, S., Chadov, S., Felser, C., Fecher, G. H., Kübler, J., Doll, K., et al. (2012). Pressure induced insulator/half-metal/metal transition in a strongly correlated p-electron system. Physical Review B, 85(20): 205125.


Cite as: https://hdl.handle.net/21.11116/0000-000E-C2C8-5
Abstract
Mixed-valent Rb4O6 provides an exceptional prototype material for studying the interplay between local correlations (Hubbard U) and electron kinetic energy (W) in the open sp-electron shell. Based on a first-principles calculation we show that depending on U/W ratio, when tuned by external pressure, Rb4O6 exhibits a surprising sequence of phase transitions between strongly correlated antiferromagnetic insulator, ferromagnetic insulator (U/W >> 1), moderately correlated ferromagnetic half-metal (U/W similar to 1), and finally itinerant nonmagnetic metal (U/W << 1). This sequence, which is counterintuitive to the usual Bethe-Slater scenario, in addition exhibits the fully spin-polarized half-metallic ferromagnetic state revealed within the insulator-metal transition regime.