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Title of Article

AB-INITIO CALCULATIONS OF OPTICAL PROPERTIES OF SOME METAL TARTRATE CRYSTALS USING WIEN2k AND ABINIT PACKAGES


Issue
4
Date
2011

Article type
scientific article
UDC
548.O: 535
Pages
43-51
Keywords
tartrates, density functional theory, FP-LAPW method, dielectric permittivity, quadratic nonlinear susceptibility


Authors
Gazhulina Anastasiya Petrovna
Nizhegorodskiy gosuniversitet im. N.I. Lobachevskogo

Ivanov Nikolay Yurevich
Nizhegorodskiy gosuniversitet im. N.I. Lobachevskogo

Marychev Mikhail Olegovich
Nizhegorodskiy gosuniversitet im. N.I. Lobachevskogo


Abstract
Results of theoretical studies are presented of linear and nonlinear optical properties of some metal tartrate crystals using DFT FP-LAPW ab-initio calculations. The dispersion dependence of the complex dielectric permittivity in WIEN2k package and the second order nonlinear susceptibility in ABINIT package have been calculated. The calculated second-order nonlinear susceptibilities at 1.064 ?m are compared with those obtained earlier in the experiment. Calculated spectra of optical properties of strontium, manganese, copper, ammonium and calcium tartrate crystals have been obtained for the first time.

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