Abstract
The linear and nonlinear optical susceptibilities of molybdenyl iodate LiMoO3(IO3) have been calculated and compared with the available experimental data. The calculated linear optical properties reveal that there exists a considerable anisotropy thereby favoring an enhanced phase matching conditions necessary for observation of the second harmonic generation (SHG) and optical parametric oscillation (OPO). It has been found that LiMoO3(IO3) posses positive birefringence and negative uniaxial anisotropy. The molybdenyl iodate with 2D−Mo−O sheets capped by IO3− group is the main source of the SHG due to the electronic transition from the lone-pair electrons of oxygen atoms (O−2p) to Mo−4d and I−5p states. Moreover, the presence of the alkali metals can give further strength to the SHG. We would like to mention that the dipole moments in MoO6 octahedra and IO3− group arranged in a way which strengthens the SHG. Our calculated value of the dominant component of the SHG agrees well with the experimental value obtained by Chen's group, which is four times larger than that of the well known KDP (KH2PO4). Also we found that it is equal to one half of the experimental value of the well known KTiOPO4 (KTP) single crystals. Further, from the obtained SHG values of the dominant components we have calculated the microscopic first hyperpolarizability at static limit and at λ = 1064 nm.
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