Full metadata record
| DC pole | Hodnota | Jazyk |
|---|---|---|
| dc.contributor.author | Mahiaoui, R. | |
| dc.contributor.author | Ouahrani, Tarik | |
| dc.contributor.author | Chikhaoui, Abdelaziz | |
| dc.contributor.author | Morales-García, Ángel | |
| dc.contributor.author | Al-Jaary, Ali H. Reshak | |
| dc.date.accessioned | 2019-03-04T11:50:40Z | - |
| dc.date.available | 2019-03-04T11:50:40Z | - |
| dc.date.issued | 2018 | |
| dc.identifier.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. | en |
| dc.identifier.issn | 0022-3697 | |
| dc.identifier.uri | 2-s2.0-85045431382 | |
| dc.identifier.uri | http://hdl.handle.net/11025/31202 | |
| dc.format | 8 s. | cs |
| dc.format.mimetype | application/pdf | |
| dc.language.iso | en | en |
| dc.publisher | Elsevier | en |
| dc.rights | Plný text není přístupný. | cs |
| dc.rights | © Elsevier | en |
| dc.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 | en |
| dc.type | článek | cs |
| dc.type | article | en |
| dc.rights.access | closedAccess | en |
| dc.type.version | publishedVersion | en |
| dc.description.abstract-translated | 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. | en |
| dc.subject.translated | ab initio calculation | en |
| dc.subject.translated | Band structure | en |
| dc.subject.translated | Bonding analysis | en |
| dc.subject.translated | Second harmonic generation | en |
| dc.identifier.doi | 10.1016/j.jpcs.2018.04.003 | |
| dc.type.status | Peer-reviewed | en |
| dc.identifier.document-number | 432765100027 | |
| dc.identifier.obd | 43925210 | |
| dc.project.ID | ED2.1.00/03.0088/CENTEM - Centrum nových technologií a materiálů | cs |
| dc.project.ID | LO1402/CENTEM+ | cs |
| Vyskytuje se v kolekcích: | Články / Articles (CTM) OBD | |
Soubory připojené k záznamu:
| Soubor | Velikost | Formát | |
|---|---|---|---|
| Reshak_Na2MGeQ6_scan.pdf | 3,91 MB | Adobe PDF | Zobrazit/otevřít Vyžádat kopii |
Použijte tento identifikátor k citaci nebo jako odkaz na tento záznam:
http://hdl.handle.net/11025/31202Všechny záznamy v DSpace jsou chráněny autorskými právy, všechna práva vyhrazena.