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Research PapersNo Access

A DFT investigation of 45 wurtzite (B4)-type compounds: Structural, electronic, linear and nonlinear optical properties

A. P. Gazhulina

A. P. Gazhulina

Department of Physics, Lobachevsky State University of Nizhny Novgorod, 23 Gagarin Avenue BLDG 3, Nizhnij Novgorod 603950, Russia

E-mail Address: asyagazhulina@yandex.ru

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https://doi.org/10.1142/S0217979220500101Cited by:1 (Source: Crossref)

Abstract

This work is a part of a series of investigations devoted to the study of the relationship between nonlinear optical properties and pseudosymmetric features of some groups of crystal compounds [A. P. Gazhulina and M. O. Marychev, Cryst. Struct. Theory Appl. 2, 106 (2013). doi.org/10.4236/csta.2013.23015; A. P. Gazhulina and M. O. Marychev, J. Alloys Compd. 623, 413 (2015). doi.org/10.1016/j.jallcom.2014.11.028; A. P. Gazhulina and M. O. Marychev, J. Solid State Chem. 239, 170 (2016). doi.org/10.1016/j.jssc.2016.04.034]. Crystals of the wurtzite ( $B$ 4) structural type (45 crystals) have been considered. In the framework of density functional theory, the structural, electronic, linear and nonlinear optical properties were investigated using the full-potential linearized augment plane wave (FP-LAPW) method. The obtained results are compared to available experimental and computational data. Diagrams “Second-order Nonlinear Susceptibility–Degree of Pseudoinversion” at 1.064 and 0.634 $μ$ m wavelengths were constructed.

Keywords:

PACS: 61.50.Ah, 71.15.Mb, 71.20.-b, 77.22.Ch, 78.20.-e

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Vol. 34, No. 04

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History

Received 19 July 2019

Revised 18 October 2019

Accepted 20 November 2019

Published: 5 February 2020

Keywords