Orbital-Peierls State in NaTiSi2O6
Jasper van Wezel, Jeroen van den Brink
Abstract
Does the quasi one-dimensional titanium pyroxene NaTiSi2O6 exhibit the novel orbital-Peierls state? We calculate its groundstate properties by three methods: Monte Carlo simulations, a spin-orbital decoupling scheme and a mapping onto a classical model. The results show univocally that for the spin and orbital ordering to occur at the same temperature --an experimental observation-- the crystal field needs to be small and the orbitals are active. We also find that quantum fluctuations in the spin-orbital sector drive the transition, explaining why canonical bandstructure methods fail to find it. The conclusion that NaTiSi2O6 shows an orbital-Peierls transition is therefore inevitable.
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