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dc.contributor.authorNiklaus, Robin
dc.contributor.authorMinár, Jan
dc.contributor.authorStrobel, Philipp J.
dc.contributor.authorSchmidt, Peter Josef
dc.contributor.authorSchnick, Wolfgang
dc.date.accessioned2020-08-31T10:00:24Z-
dc.date.available2020-08-31T10:00:24Z-
dc.date.issued2019
dc.identifier.citationNIKLAUS, R., MINÁR, J., STROBEL, P. J., SCHMIDT, P. J., SCHNICK, W. Ab initio exploration and prediction of AE-containing nitrido(litho/magneso)tetrelates (AE = Ca, Sr; Tt = Si, Ge) with [Si2N6](10-) or [Ge2N6](10-) units. Dalton transactions, 2019, roč. 48, č. 24, s. 8671-8677. ISSN 1477-9226.en
dc.identifier.issn1477-9226
dc.identifier.uri2-s2.0-85067479092
dc.identifier.urihttp://hdl.handle.net/11025/39564
dc.format7 s.cs
dc.format.mimetypeapplication/pdf
dc.language.isoenen
dc.publisherRoyal Society of Chemistryen
dc.relation.ispartofseriesDalton Transactionsen
dc.rightsPlný text není přístupný.cs
dc.rights© Royal Society of Chemistryen
dc.titleAb initio exploration and prediction of AE-containing nitrido(litho/magneso)tetrelates (AE = Ca, Sr; Tt = Si, Ge) with [Si2N6](10-) or [Ge2N6](10-) unitsen
dc.typečlánekcs
dc.typearticleen
dc.rights.accessclosedAccessen
dc.type.versionpublishedVersionen
dc.description.abstract-translatedRecently, a number of different structurally related nitrides characterized by pairs of edge-sharing Si-N tetrahedra forming [Si2N6](10-) units have emerged via different synthesis methods. Concurrently, upon doping with rare earth elements (e.g. Eu2+ and Ce3+), numerous applications in the field of luminescent materials were revealed, ranging from the visible spectrum to the near IR. This compound class in turn emphasizes the extraordinary large tuning range with respect to relative composition by formal cation exchange. In this contribution, we study the dynamical stabilities of the existing Si-based nitridotetrelates and hypothetical Ge analogues promising for future synthesis efforts of luminescent materials by means of extensive phonon calculations. Further calculations of electronic and mechanical properties corroborate the fundamental suitability of the predicted compounds for the applications of potential luminescent materials with regard to band gap (E-g) and Debye temperature (Theta(D)). Calculated enthalpies of the reaction provide further beneficial insights for future experimental attempts. Our study hence highlights a potential range of novel stable nitridogermanates with isotypic structures and suitable electronic properties for optoelectronic applications.en
dc.subject.translatedLuminescence propertiesen
dc.subject.translatedmolecular-dynamicsen
dc.subject.translatedred emissionen
dc.subject.translatedphosphoren
dc.subject.translatednitrideen
dc.subject.translatednitridosilicatesen
dc.subject.translatedLI4SR3GE2N6en
dc.subject.translatedenergyen
dc.subject.translatedEarthen
dc.subject.translatedledsen
dc.identifier.doi10.1039/C9DT01158G
dc.type.statusPeer-revieweden
dc.identifier.document-number471911200015
dc.identifier.obd43929871
dc.project.IDEF15_003/0000358/Výpočetní a experimentální design pokročilých materiálů s novými funkcionalitamics
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