Ab initio optical conductivity in LaMO(3) (M=Ti-Cu)

We report a theoretical study of the optical conductivity in LaMO(3) perovskites with 3d transition-metal elements (M=Ti-Cu). The calculations have been performed in the framework of the self-consistent linear muffin-tin-orbital method. The usual cubic structure is considered for the paramagnetic phase, whereas A-, C-, or G-type magnetic crystal structures are considered for the magnetic phases according to the experimental observations. We obtain a rather satisfactory agreement with available experimental data. The origins of the positions and relative intensities of peaks and different structures are satisfactorily explained by the present energy-band calculation.