Unconventional magnetism as a consequence of the charge disproportionation and the molecular orbital formation in Ba4Ru3O10

Abstract

The magnetic and electronic properties of Ba${}_4$Ru${}_3$O${}_{10}$ were investigated by the ab-initio and model calculations. It is shown that nonmagnetic ground state of the one-third Ru${}^{4+}$ ions is not due to the correlation effects. It is rather caused by the charge disproportionation between crystallographically different Ru and the molecular orbital formation in the Ru's trimer.

6 pages, 5 figures

References in corpus (3)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Crystal-field splitting for low symmetry systems in ab initio calculations
• Antiferromagnetic order and consequences on the transport properties of Ba${}_4$Ru${}_3$O${}_{10}$

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• Orbital-dependent singlet dimers and orbital-selective Peierls transitions in transition metal compounds
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• Partial molecular orbitals in face-sharing 3$d$ manganese trimer: Comparative studies on Ba${}_4$TaMn${}_3$O${}_{12}$ and Ba${}_4$NbMn${}_3$O${}_{12}$
• Ruthenium-Europium configuration in the Eu2Ru2O7 pyrochlore