Abstract
We investigate theoretically the possible low temperature structural distortion in the pyrochlore based ruthenate compound ${\mathrm{Hg}}_{2}{\mathrm{Ru}}_{2}{\mathrm{O}}_{7}$. Our study reveals a signature of structural distortion leading to charge disproportionation between the Ru ions in the unit cell. The charge disproportion is found to be driven by the energy gain due to large covalency originating from the overlap of extended Ru $5d$ and O 2p orbitals combined with Hg $d$-Ru $d$ hybridization. The exchange interaction operative between the charge disproportionated Ru ions turns out to be of antiferromagnetic nature, which drives the insulating state and stabilizes the noncollinear magnetic structure. Our study sheds light on the microscopic mechanism of the low temperature structural transition in this compound.
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