Please use this identifier to cite or link to this item: https://scholarbank.nus.edu.sg/handle/10635/54855
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dc.titleAb initio pseudopotential calculations of electronic structure of off-stoichiometric ZnO
dc.contributor.authorNi, H.-Q.
dc.contributor.authorLu, Y.-F.
dc.contributor.authorRen, Z.-M.
dc.date.accessioned2014-06-17T02:36:18Z
dc.date.available2014-06-17T02:36:18Z
dc.date.issued2001-06
dc.identifier.citationNi, H.-Q.,Lu, Y.-F.,Ren, Z.-M. (2001-06). Ab initio pseudopotential calculations of electronic structure of off-stoichiometric ZnO. Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers 40 (6 A) : 4103-4108. ScholarBank@NUS Repository.
dc.identifier.issn00214922
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/54855
dc.description.abstractWe have investigated the electronic structure and valence electron density distribution of ideal-stoichiometric and off-stoichiometric ZnO. The ab initio pseudopotential calculation is carried out in the framework of the density function theory within the local density approximation. In calculating the Zn pseudopotential, the errors, particularly those of elements that have 3d electrons, introduced by the frozen-core approximation and linearizing the exchange-correlation potential, were corrected. The electronic structures of ideal-stoichiometric and off-stoichiometric ZnO shows a trend of increasing conductivity introduced by excess Zn, which is consistent with the experimental results. The calculated valence electron density distribution reveals the strong ionic characteristic Zn-O bond in ideal-stoichiometric and off-stoichiometric ZnO.
dc.sourceScopus
dc.subjectElectronic structure
dc.subjectPseudopotential
dc.subjectZinc oxide
dc.typeArticle
dc.contributor.departmentELECTRICAL & COMPUTER ENGINEERING
dc.description.sourcetitleJapanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
dc.description.volume40
dc.description.issue6 A
dc.description.page4103-4108
dc.description.codenJAPND
dc.identifier.isiutNOT_IN_WOS
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