Lattice Distortion and Magnetic Ground State of YTiO${}_3$ and LaTiO${}_3$

Abstract

Effects of lattice distortion on the magnetic ground state of YTiO${}_3$ and LaiO${}_3$ are investigated on the basis accurate tight-binding parametrization of the $t_{2g}$ electronic structure extracted from the local-density approximation. The complexity of these compounds is related with the fact that the $t_{2g}$-level splitting, caused by lattice distortions, is comparable with the energies of superexchange and spin-orbit interactions. Therefore, all these interactions are equally important and should be treated on an equal footing. The Hartree-Fock approximation fails to provide a coherent description simultaneously for YTiO${}_3$ and LaTiO${}_3$, and it is essential to go beyond.

arXiv comment4 pages, 3 figures (good quality figures are available via e-mail)

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