Soraya Belhadj

Ammar TELIDJI University of Laghouat, Algeria

PP-PW theoretical investigation of structural, and nonlinear optical properties of monoclinic magnesium iodate Mg(IO3)2

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Biography

As a university teacher, with over than 17 years of experience, I am process chemical engineering professor and I teach several courses such as crystallography, distillation, corrosion, pharmaceutical processes, cryogenic processes, etc.

In the field of research, our laboratory deals with theoretical physical properties investigations of inorganic materials such as iodates, chromates, chromites, etc. Also, we are interested in the experimental elaboration and characterization of new solid materials with given interesting properties

Abstract

LDA approximation was used to estimate the structural and nonlinear optical properties of the monoclinic Mg(IO₃)₂ compound within the framework of DFT by means of the Abinit package in which the implemented PP-PW method was chosen to accomplish the desired properties calculation. Calculated structural parameters are in good agreement with experimental values with an error of less than 12% in volume. Mg(IO₃)₂ shows interesting piezoelectric ?d₂₂?=187.7 pc/N as maximum value, electrooptic (r₂₂=9.94 pc/N as maximum value), and SHG (d₁₄=38.99 pm/N as maximum value) properties.