Linear, nonlinear optical susceptibilities, hyperpolarizability, and space electronic charge density of meso silver(l) histidinate [Ag(D-his)]n, (Hhis = histidine)

Full potential linear augmented plane wave method was used to calculate the electronic band structure, density of states, charge density and optical properties of meso silver(I) histidinate [Ag(D-his)](n) The band structure investigation elucidated that the investigated compound possess indirect (Z -> Gamma) broad gap. The effective mass ratio for electron, light hole and heavy hole were calculated in conduction band minimum (0.0596), upper valence band maximum (0.5085) and lower valence band maximum (0.3612) respectively. The total valence charge density shows covalent nature of [Ag(D-his)](n), bonds. The compound contains two heterodimers per unit cell. The calculated length of the 0-H bond that formed heterodimer is 1.67 angstrom. The average value of real and imaginary part of dielectric function were calculated. The three principal tensor components of epsilon(2)(omega), epsilon(1)(omega), n(omega)), I(omega) and R(omega) were calculated and discussed in detail. The calculated uniaxial anisotropic value (0.0985) and birefringence (0.06) has indicated the strong anisotropy of the dielectric function in [Ag(D-his)]. The investigation of n(omega) spectra shows the superluminality in ultraviolet region while R(omega) spectra shows that [Ag(D-his)](n) is suitable for antireflection coating material for solar cells in infrared and visible region. The investigated compound also exhibit second harmonic generation of about 1.57 pm/V at static limit and 2.34 pm/V at lambda = 1064 nm. We have also calculated the microscopic first hyperpolarizability, beta(213) (omega) for the dominant component chi((2))(213) (omega) at static limit 0.666 x 10(-3) esu and at lambda = 1064 nm (0.965 x 10(-3) esu). (C) 2014 Published by Elsevier Ltd.