Volume 17, Issue 3 ((Iranian Journal of Physics Research,summer 2017)                   IJPR 2017, 17(3): 411-419 | Back to browse issues page

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Ghoohestani M, Arab A, Sadeghi H. Ab- initio investigation of physical properties of KTP and RTP. IJPR. 2017; 17 (3) :411-419
URL: http://ijpr.iut.ac.ir/article-1-2148-en.html
Assistant Professor Malek-Ashtar University of Technology , aa.arab@yahoo.com
Abstract:   (1063 Views)

In this work,the physical properties of  KTP and RTP single-crystals have been investigated by performing accurate total energy calculations in the framework of density functional theory by using the full-potential linearized augmented plane wave method. The effects of Rb substitution on structural, electronic and optical properties of KTP are discussed. The structural properties have been calculated by using different exchange correlation including LDA, PBE, WC and PBEsol. Also PBEsol approximation and and more accurate approximation mBJ are employed to calculate the energy gap values. The Pseudoinversion values of both crystals have been calculated by using PseudoSymmetry software . Rb substitution effect on pseudosymmetry of KTP and also relation between second-order susceptibility of crystals and the Pseudoinversion values are discussed. The optical coefficients such as refractive index, birefringence values and absorption coefficients have been calculated by using the dielectric function. The anisotropy in the linear optical properties of KTP and RTP crystals have been demonstrated. Then calculated results have been compared.

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Type of Study: Research | Subject: General

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