LAUSR

Abstract Polycrystalline CoTeMoO 6 has been synthesized, and CoTeMoO 6 crystals have been grown by spontaneous crystallization. Band structure, density of states, charge density, electronic structures and optical properties of CoTeMoO 6 crystal were calculated by using a first-principles method for the first time. Optical and nonlinear optical properties of CoTeMoO 6 crystal were measured. Structure and charge density analyses indicate that cleavage maybe exist in CoTeMoO 6 crystal. The experiment results of optical properties show that a strong absorption band exhibits at 458–692 nm in the visible region. The absorption band plays an important role in the coloration of CoTeMoO 6 crystal. The SHG responses of CoTeMoO 6 with a 1.06  μ m laser is much weaker than that of KDP, which can be ascribed to the absorption band caused by spin-allowed d - d transitions of Co 2+ ions. Thus CoTeMoO 6 crystal is not suited to be used as nonlinear optical material in the Vis-NIR region.