Electronic, magnetic, and optical properties of YMO3 (M=Ti-Cu)

The self-consistent ab initio energy bands of YMO3 (M = Ti-Cu) are calculated by the linear-muffin-tin-orbitals (LMTO) method with local spin-density approximation (LSDA). For the non-magnetic phase, we have used cubic perovskite structure with one formula unit, whereas, for the magnetic phase, A-, C-, or G-type tetragonal or orthorhombic structures with higher numbers of formula units are considered. The non-magnetic energy bands predict the right tendencies as regards the existence of magnetism in the YMO3 series. The calculated magnetic moments and magnetic phases are compared with those found by experimental measurements. These energy bands are further used to calculate the optical conductivity in the visible and ultraviolet regions. Only a few samples of YMO3 have undergone optical conductivity measurements, with which our results are in comparatively good agreement. With the rest of the compounds, our theoretical calculations can be seen as precursors for future experiments.