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- W2046450112 abstract "Results of ab initio embedded-cluster calculations indicate that the doublet ground state of the $mathrm{V}ensuremath{-}{mathrm{O}}_{R}ensuremath{-}mathrm{V}$ rung originates from a $mathrm{V}{3d}_{mathrm{xy}}^{1}--{mathrm{O}}_{R}{2p}_{y}^{1}--mathrm{V}{3d}_{mathrm{xy}}^{1}$ configuration. In the high temperature undistorted geometry the unpaired electron on oxygen is low-spin coupled to the $3d$ electrons and spin density is equally distributed over the vanadium ions. Based on this picture of the electronic ground state we propose a mechanism for the phase transition at 34 K. We find that a symmetry-broken configuration, $R({mathrm{V}}_{i}ensuremath{-}{mathrm{O}}_{R})<R({mathrm{V}}_{j}ensuremath{-}{mathrm{O}}_{R}),$ leads to ${mathrm{V}}_{i}{3d}_{mathrm{xy}}--{mathrm{O}}_{R}{2p}_{y}$ spin singlet formation and stronger ${mathrm{V}}_{i}ensuremath{-}{mathrm{O}}_{R}$ bonding. We suggest that the onset of the phase transition at 34 K is driven by the shift of the bridging rung oxygen towards one of the V neighbors. The calculations predict a reduction of the exchange coupling constant of about $25%$ when distorting the $mathrm{V}ensuremath{-}{mathrm{O}}_{R}ensuremath{-}mathrm{V}$ rung. At the same time, structural distortions involving the ${mathrm{O}}_{L}$ leg oxygens induce alternation of the coupling constant and therewith spin-gap behavior." @default.
- W2046450112 created "2016-06-24" @default.
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- W2046450112 date "2003-01-30" @default.
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- W2046450112 doi "https://doi.org/10.1103/physrevb.67.035117" @default.
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