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dc.creatorRibić, Vesna
dc.creatorRecnik, Aleksander
dc.creatorKomelj, Matej
dc.creatorKokalj, Anton
dc.creatorBranković, Zorica
dc.creatorZlatović, Mario
dc.creatorBranković, Goran
dc.date.accessioned2022-04-05T15:30:10Z
dc.date.available2022-04-05T15:30:10Z
dc.date.issued2020
dc.identifier.issn1359-6454
dc.identifier.urihttp://rimsi.imsi.bg.ac.rs/handle/123456789/1376
dc.description.abstractToday, ab-initio calculations are becoming a powerful tool to perform virtual experiments that have the capacity to predict and to reproduce experimentally observed non-periodic features, such as interfaces, that are responsible for quantum properties of materials. In our paper we investigate 2D quantum-well structures, known as inversion boundaries OM. Combining atomistic modeling, DFT calculations and HRTEM analysis we provide a new fundamental insight into the structure and stability of Sb-rich basal-plane IBs in ZnO. DFT screening for potential IB model was based on the known stacking deviations in originating wurtzite structure. The results show that the model with A beta-B alpha-A beta C-gamma B-beta C sequence (IB3) is the most stable translation for Sb-doping, as opposed to previously accepted A beta-B alpha-A beta C-gamma A-alpha C (IB2) model. The key to the stability of IB structures has been found to lie in their cationic stacking. We show that the energies of constituting stacking segments can be used to predict the stability of new IB structures without the need of further ab-initio calculations. DFT optimized models of IBs accurately predict the experimentally observed IB structures with lateral relaxations down to a precision of similar to 1 pm. The newly determined cation sublattice expansions for experimentally confirmed IB2 and IB3 models, Delta(IB(zn-zn)) are +81 pm and +77 pm, whereas the corresponding O-sublattice contractions Delta(IB(0-0)) are -53 pm and -57 pm, respectively. The refined structures will help to solve open questions related to their role in electron transport, phonon scattering, p-type conductivity, affinity of dopants to generate IBs and the underlying formation mechanisms, whereas the excellent match between the calculations and experiment demonstrated in our study opens new perspectives for prediction of such properties from first principles.en
dc.publisherPergamon-Elsevier Science Ltd, Oxford
dc.relationinfo:eu-repo/grantAgreement/MESTD/inst-2020/200053/RS//
dc.relationSlovenian Research AgencySlovenian Research Agency - Slovenia [P2-0084]
dc.relationSerbian-Slovenian bilateral Project: `Stability via doping: Experimental and theoretical design of functional oxide ceramics' [BI-RS/18-19-026]
dc.relationNSC cluster at IJS (Ljubljana)
dc.rightsopenAccess
dc.rights.urihttps://creativecommons.org/licenses/by-nc-nd/4.0/
dc.sourceActa Materialia
dc.subjectTransmission electron microscopy (TEM)en
dc.subjectInversion domain boundary (IDB)en
dc.subjectInterfaces (twin boundaries, stacking faults)en
dc.subjectInterface energyen
dc.subjectDensity functional theory (DFT)en
dc.titleNew inversion boundary structure in Sb-doped ZnO predicted by DFT calculations and confirmed by experimental HRTEMen
dc.typearticle
dc.rights.licenseBY-NC-ND
dc.citation.epage648
dc.citation.other199: 633-648
dc.citation.rankaM21
dc.citation.spage633
dc.citation.volume199
dc.identifier.doi10.1016/j.actamat.2020.08.035
dc.identifier.fulltexthttp://rimsi.imsi.bg.ac.rs/bitstream/id/309/1373.pdf
dc.identifier.scopus2-s2.0-85090293121
dc.identifier.wos000577994500047
dc.type.versionpublishedVersion


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