Orbital-Peierls State in NaTiSi2O6

Abstract

Does the quasi one-dimensional titanium pyroxene NaTiSi2O6 exhibit the novel {\it 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.