An effective model for LaTiO3 using first principles quantum Monte Carlo

The rare earth perovskites have long been of interest due in part to the interplay of their geometries and electronic properties. The perovskite LaTiO3 in particular is an antiferromagnetic insulator with a small 0.2 eV band gap that displays the GdFeO3 distortion at ambient pressure. We apply a new technique[1] to derive an effective model for LaTiO3 as a function of the distortion. Since this technique treats one and two-body degrees of freedom on an equal footing, we use it to evaluate the evolution of effective model parameters with changes in the lattice. We will report on the progress in assessing whether the insulating nature is due to the distortion, or vice versa. [1] Changlani, Zheng, and Wagner J. Chem. Phys. 143, 102814 (2015).