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

TL;DR

This paper investigates the magnetic and electronic properties of Ba4Ru3O10, revealing that its unconventional magnetism arises from charge disproportionation and molecular orbital formation rather than correlation effects.

Contribution

It demonstrates that the nonmagnetic ground state is due to charge disproportionation and molecular orbital formation, not correlation effects, providing new insights into the magnetic behavior of Ba4Ru3O10.

Findings

Nonmagnetic ground state caused by charge disproportionation.

Molecular orbital formation influences magnetic properties.

Correlation effects are not responsible for the nonmagnetic state.

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.