Theoretical Third-Order Hyperpolarizability of Paratellurite from the Finite Field Perturbation Method

Abstract

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Characterization of theTiSiO4structure and its pressure-induced phase transformations: Density functional theory study

“…62 This method, although more expensive in terms of computational power and time than for example the variational approach proposed by Souza et al, 63 has been used successfully for calculating the dielectric constants and the nonlinear indices of periodic systems. [64][65][66] By collecting a set of dielectric tensor values as a function of the external applied electric field we can then evaluate the electronic permittivity tensor or high-frequency dielectric constant ͑ ϱ ͒ as well as the refractive index, n = ͱ ϱ . The calculated values of ϱ and n at ambient pressure are reported in Table IV.…”

Nonlinear optical properties of TeO2crystalline phases from first principles

“…We have previously tested this scheme, as implemented in the CRYS-TAL06 program, 17 on the computation of hypersusceptibilities of TeO 2 crystalline oxides. 18 Although this method gives satisfactory results, it requires defining a supercell for keeping the periodicity along the applied field direction. The dimension of the studied system is thus very quickly limiting in terms of expansiveness in time and computational requirements.…”

Vibrational spectra of rhombohedral TeO3 compared to those of ReO3‐like proto‐phase and α‐TeO2 (paratellurite): lattice dynamic and crystal chemistry aspects

“…Extraordinary nonlinear optical properties were experimentally found for glassy TeO 2 , [3] and recently theoretically predicted for TeO 2 crystalline polymorphs [4,5] as well as for r-TeO 3 . [5] According to ab initio computer simulations, [6,7] the sources of those properties lie mainly in the Te-O-Te bridges whose geometry (and thus electronic structure) is highly variable.…”