Dresden 2011 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 20: Innovative Materials

HL 20.4: Talk

Monday, March 14, 2011, 15:15–15:30, POT 06

Rb₄O₆: strongly correlated 2 p shell system under pressure — •shahab naghavi, stanislav chadov, gerhard h. fecher, and claudia felser — institut für anorganische chemie und analytische chemie, Johannes gutenberg universtität mainz

the strongly correlated 2p open-shell of Rb₄O₆ exhibits a variety of interesting physical phenomena at high pressures. In this compound, there are two different kinds of anionic oxygen molecules in the solid simultaneously, hyperoxide and peroxide. By mean of the first-principle electronic structure calculation, we study the Rb₄O₆ system under pressure. Its peculiar feature is the strongly correlated p electrons of the hyperoxide molecules (O₂²⁻). Around 75 GPa a transition from an insulating antiferromagnetic phase to a half-metallic ferromagnetic phase takes place. At pressures higher than 75 GPa, all anionic oxygen molecules (peroxide and hyperoxide) carry magnetic moments. Finally, above 160 GPa a metallic phase appears, where all oxygen molecules show the same bond lengths without magnetic moment.