首页|First principles investigations of the structural, electronic, mechanical, linear and nonlinear optical properties of RbIO2F2

First principles investigations of the structural, electronic, mechanical, linear and nonlinear optical properties of RbIO2F2

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  • NSTL
  • Elsevier
Rubidium fluoroiodate has been reported to be a potential mid-infrared nonlinear optical material, due to its second harmonic generation (SHG) and Laser damage threshold value of 156 MW/cm(2). In this study, the linear and nonlinear optical properties are investigated and analyzed using the density functional theory by full potential linearized augmented plane wave (FP-LAPW) and plane wave pseudo-potential (PP-PW). The FP-LAPW method is used to study the electronic properties and linear optical properties with the recently developed density functional of Tran and Blaha. Furthermore, optical features such as dielectric functions, absorption coefficient, refractive index, reflectivity, electron energy loss function are calculated for photon energies up to 40 eV. The elasticity, SHG response, linear electro-optical effect, and piezoelectricity are studied by the PP-PW approximation. Based on the semi-empirical relations, the Young's modulus, shear and bulk modulus, Poisson's ratio, anisotropic factors, sound velocities, Debye temperature, and hardness have been determined.

DFTTB-mBJRubidium fluoroiodateelectronic propertiesOptical propertiesPiezoelectricityGENERALIZED-GRADIENT-APPROXIMATIONANISOTROPIC ELASTIC PROPERTIES2ND-HARMONIC GENERATIONMAGNETIC-PROPERTIESAB-INITIO1ST-PRINCIPLESCRYSTALSPOLARIZATIONTEMPERATURESTABILITY

Ameur, Anfel、Lagoun, Brahim、Khelfaoui, Friha、Sadouki, Ouafaa、Labani, Fatima、Guibadj, Abdenacer、Belhadj, Soraya、Koriba, Imane

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Univ Laghouat

Univ Saida Dr Moulay Tahar

Univ Tissemsilt Ahmed Ben Yahia El Wanchrissi

2022

10.1016/j.physb.2021.413605

Physica

Physica

ISSN：0921-4526
年,卷(期)：2022.630
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