Orbital polarization in LiVO_2 and NaTiO_2

Abstract

We present a band structure study of orbital polarization and ordering in the two-dimensional triangular lattice transition metal compounds LiVO_2 and NaTiO_2. It is found that while in NaTiO_2 the degeneracy of t_{2g} orbitals is lifted due to the trigonal symmetry of the crystal and the strong on cite Coulomb interaction, in LiVO_2 orbital degeneracy remains and orbital ordering corresponding to the trimerization of the two-dimensional lattice develops.