Abstract
The electronic band structure and related electric and optical properties of the Tris(hydroxymethyl)aminomethane(Dihydrogen)Arsenate crystal (TDA) have been studied within the density functional theory using the ab-initio codes CASTEP, CRYSTAL and ABINIT. On the basis of the dielectric functions obtained ϵ1i (ω) (i = x, y, z), the phase matching angles for second harmonic generation have been calculated, which indicate possibility of this effect in TDA in the photon energy range 0.5–0.75 eV. The dependence of electrical polarization on the crystal unit cell volume has been calculated and the results obtained are discussed in connection with pyroelectric effect in TDA.
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