Title:	Electronic, bonding, linear, and nonlinear optical properties of Na(2)MGe(2)Q(6) (M = Cd, Zn, Hg; Q = S, Se), Na2ZnSi2S6, and Na2ZnSn2S6 two metal-mixed chalcogenide compounds: Insights from an ab initio study
Authors:	Mahiaoui, R. Ouahrani, Tarik Chikhaoui, Abdelaziz Morales-García, Ángel Al-Jaary, Ali H. Reshak
Citation:	MAHIAOUI, R., OUAHRANI, T., CHIKHAOUI, A., MORALES-GARCÍA, Á., AL-JAARY, A. H. R. Electronic, bonding, linear, and nonlinear optical properties of Na(2)MGe(2)Q(6) (M = Cd, Zn, Hg; Q = S, Se), Na2ZnSi2S6, and Na2ZnSn2S6 two metal-mixed chalcogenide compounds: Insights from an ab initio study. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2018, roč. 119, č. AUG 2018, s. 220-227. ISSN 0022-3697.
Issue Date:	2018
Publisher:	Elsevier
Document type:	článek article
URI:	2-s2.0-85045431382 http://hdl.handle.net/11025/31202
ISSN:	0022-3697
Keywords in different language:	ab initio calculation;Band structure;Bonding analysis;Second harmonic generation
Abstract in different language:	In this study, in order to understand the origins of the bonding, electronic, and optical properties of Na(2)MGe(2)Q(6) (M = Cd, Zn, Hg; Q = S, Se), Na2ZnSi2S6, and Na2ZnSn2S6 compounds, we conducted first principles calculations within the density functional theory framework. We analyzed the sensitivity of replacing cations and anions with different electronegativity, which were rationalized in terms of the electronic structure and the contributions of different orbitals. Our calculations yielded lattice parameters, band gap, dipole moments, and second harmonic components that generally agreed well with the available experimental data. In addition, the electron localization function and atom-in-molecule topological formalisms were used to obtain further insights into the bonding properties. The calculations demonstrated the good concordance between the nature of the analyzed electronic domains and the response to second harmonic generation for the compounds studied. Moreover, the optical properties of these materials were found to be highly sensitive to the combined effects of the [Si/Ge/SnQ(4)] and [MQ(4)] units.
Rights:	Plný text není přístupný. © Elsevier
Appears in Collections:	Články / Articles (CTM) OBD

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