Ab-initio investigation of physical properties of KTP and RTP

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Ghoohestani Marzieh; ARAB ALI; SADEGHI HOSSEIN

مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

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Journal: Iranian Journal of Physics Research Year:2017 | Volume:17 | Issue:3 Page(s): 411-419

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Information Journal Paper

Title

Ab-initio investigation of physical properties of KTP and RTP

Author(s)

Ghoohestani Marzieh | ARAB ALI | SADEGHI HOSSEIN | Issue Writer Certificate

Keywords

density functional theoryQ2

structuralQ1

electronic and optical propertiesQ1

PseudoinversionQ1

dielectric functionQ1

anisotropyQ1

birefringenceQ1

Abstract

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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APA: Copy

Ghoohestani, Marzieh, ARAB, ALI, & SADEGHI, HOSSEIN. (2017). Ab-initio investigation of physical properties of KTP and RTP. IRANIAN JOURNAL OF PHYSICS RESEARCH, 17(3 ), 411-419. SID. https://sid.ir/paper/1781/en

Vancouver: Copy

Ghoohestani Marzieh, ARAB ALI, SADEGHI HOSSEIN. Ab-initio investigation of physical properties of KTP and RTP. IRANIAN JOURNAL OF PHYSICS RESEARCH[Internet]. 2017;17(3 ):411-419. Available from: https://sid.ir/paper/1781/en

IEEE: Copy

Marzieh Ghoohestani, ALI ARAB, and HOSSEIN SADEGHI, “Ab-initio investigation of physical properties of KTP and RTP,” IRANIAN JOURNAL OF PHYSICS RESEARCH, vol. 17, no. 3 , pp. 411–419, 2017, [Online]. Available: https://sid.ir/paper/1781/en

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