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Article: Ferromagnetic behavior of native point defects and vacancy-clusters in ZnO studied by first principle calculation

TitleFerromagnetic behavior of native point defects and vacancy-clusters in ZnO studied by first principle calculation
Authors
Keywordsferromagnetism
first principle calculation
native point defects
vacancy clusters
ZnO
Issue Date2020
PublisherInstitute of Physics Publishing Ltd. The Journal's web site is located at https://iopscience.iop.org/journal/2053-1591
Citation
Materials Research Express, 2020, v. 7 n. 7, p. article no. 076103 How to Cite?
AbstractThe origin of room temperature ferromagnetism in undoped ZnO is still a question of debate. Experimental and theoretical findings are inconclusive as to the predominant contributor for the magnetic behavior of undoped ZnO. First principle calculation pseudopotential method was used to systematically determine the relaxed atomic geometry, the formation energies and the magnetic properties of the native point defects (vacancies, interstitials and antisites), and vacancy clusters (VZnVO, VZn − 2VO and 2VZn − VO) in ZnO. The results show that ZnO cells consisting of the VZn and the Oi have non-zero magnetic moments, energetically favoring ferromagnetic states and close-to-room-temperature Curie temperatures (294 K). VZn and Oi are also characterized by their low formation energies, in particular in the case of n-type (i.e. Fermi level close to the conduction band minimum) and O-rich conditions. The energy differences between the ferromagnetic state and anti-ferromagnetic state for VZn and Oi are larger than kT at room temperature but still relatively small (~34 meV). Although VZn and Oi would contribute for the room temperature ferromagnetism, the ferromagnetism states would not be robustly stable for thermal excitation to the anti-ferromagnetic states.
Persistent Identifierhttp://hdl.handle.net/10722/284849
ISSN
2023 Impact Factor: 1.8
2023 SCImago Journal Rankings: 0.432
ISI Accession Number ID

 

DC FieldValueLanguage
dc.contributor.authorLuo, CQ-
dc.contributor.authorZhu, SC-
dc.contributor.authorLam, CH-
dc.contributor.authorLing, FCC-
dc.date.accessioned2020-08-07T09:03:26Z-
dc.date.available2020-08-07T09:03:26Z-
dc.date.issued2020-
dc.identifier.citationMaterials Research Express, 2020, v. 7 n. 7, p. article no. 076103-
dc.identifier.issn2053-1591-
dc.identifier.urihttp://hdl.handle.net/10722/284849-
dc.description.abstractThe origin of room temperature ferromagnetism in undoped ZnO is still a question of debate. Experimental and theoretical findings are inconclusive as to the predominant contributor for the magnetic behavior of undoped ZnO. First principle calculation pseudopotential method was used to systematically determine the relaxed atomic geometry, the formation energies and the magnetic properties of the native point defects (vacancies, interstitials and antisites), and vacancy clusters (VZnVO, VZn − 2VO and 2VZn − VO) in ZnO. The results show that ZnO cells consisting of the VZn and the Oi have non-zero magnetic moments, energetically favoring ferromagnetic states and close-to-room-temperature Curie temperatures (294 K). VZn and Oi are also characterized by their low formation energies, in particular in the case of n-type (i.e. Fermi level close to the conduction band minimum) and O-rich conditions. The energy differences between the ferromagnetic state and anti-ferromagnetic state for VZn and Oi are larger than kT at room temperature but still relatively small (~34 meV). Although VZn and Oi would contribute for the room temperature ferromagnetism, the ferromagnetism states would not be robustly stable for thermal excitation to the anti-ferromagnetic states.-
dc.languageeng-
dc.publisherInstitute of Physics Publishing Ltd. The Journal's web site is located at https://iopscience.iop.org/journal/2053-1591-
dc.relation.ispartofMaterials Research Express-
dc.rightsMaterials Research Express. Copyright © Institute of Physics Publishing Ltd.-
dc.rightsThis work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.-
dc.subjectferromagnetism-
dc.subjectfirst principle calculation-
dc.subjectnative point defects-
dc.subjectvacancy clusters-
dc.subjectZnO-
dc.titleFerromagnetic behavior of native point defects and vacancy-clusters in ZnO studied by first principle calculation-
dc.typeArticle-
dc.identifier.emailLing, FCC: ccling@hkucc.hku.hk-
dc.identifier.authorityLing, FCC=rp00747-
dc.description.naturepublished_or_final_version-
dc.identifier.doi10.1088/2053-1591/aba14a-
dc.identifier.scopuseid_2-s2.0-85088026186-
dc.identifier.hkuros311707-
dc.identifier.volume7-
dc.identifier.issue7-
dc.identifier.spagearticle no. 076103-
dc.identifier.epagearticle no. 076103-
dc.identifier.isiWOS:000551639800001-
dc.publisher.placeUnited Kingdom-
dc.identifier.issnl2053-1591-

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