{"data":{"id":"10.6084/m9.figshare.6273299","type":"dois","attributes":{"doi":"10.6084/m9.figshare.6273299","prefix":"10.6084","suffix":"m9.figshare.6273299","identifiers":[],"alternateIdentifiers":[],"creators":[{"name":"Cordeiro, João Manuel Marques","givenName":"João Manuel Marques","familyName":"Cordeiro","affiliation":[],"nameIdentifiers":[]},{"name":"Azevedo, Douglas Henrique Marcelino de","givenName":"Douglas Henrique Marcelino de","familyName":"Azevedo","affiliation":[],"nameIdentifiers":[]},{"name":"Barretto, Tatiana Conceição Machado","givenName":"Tatiana Conceição Machado","familyName":"Barretto","affiliation":[],"nameIdentifiers":[]},{"name":"Sambrano, Julio Ricardo","givenName":"Julio Ricardo","familyName":"Sambrano","affiliation":[],"nameIdentifiers":[]}],"titles":[{"title":"Conducting Behavior of Crystalline α-PbO2 as Revealed by DFT Calculations"}],"publisher":"SciELO journals","container":{},"publicationYear":2018,"subjects":[{"subject":"90499 Chemical Engineering not elsewhere classified","schemeUri":"http://www.abs.gov.au/ausstats/abs@.nsf/0/6BB427AB9696C225CA2574180004463E","subjectScheme":"FOR"},{"subject":"FOS: Chemical engineering","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"91207 Metals and Alloy Materials","schemeUri":"http://www.abs.gov.au/ausstats/abs@.nsf/0/6BB427AB9696C225CA2574180004463E","subjectScheme":"FOR"},{"subject":"FOS: Materials engineering","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"91299 Materials Engineering not elsewhere classified","schemeUri":"http://www.abs.gov.au/ausstats/abs@.nsf/0/6BB427AB9696C225CA2574180004463E","subjectScheme":"FOR"}],"contributors":[],"dates":[{"date":"2018-05-16","dateType":"Created"},{"date":"2022-06-07","dateType":"Updated"},{"date":"2018","dateType":"Issued"}],"language":null,"types":{"ris":"DATA","bibtex":"misc","citeproc":"dataset","schemaOrg":"Dataset","resourceType":"Dataset","resourceTypeGeneral":"Dataset"},"relatedIdentifiers":[{"relationType":"IsSupplementTo","relatedIdentifier":"10.1590/1980-5373-mr-2017-0641","relatedIdentifierType":"DOI"}],"relatedItems":[],"sizes":["961233 Bytes"],"formats":[],"version":null,"rightsList":[{"rights":"Creative Commons Attribution 4.0 International","rightsUri":"https://creativecommons.org/licenses/by/4.0/legalcode","schemeUri":"https://spdx.org/licenses/","rightsIdentifier":"cc-by-4.0","rightsIdentifierScheme":"SPDX"}],"descriptions":[{"description":"PbO2 is one material that has recently emerged as potential transparent conducting oxide for applications in the modern opto-electronic industry. In this work the electronic structure of the α-PbO2 polymorph has been investigated, aiming to contribute to the understanding of its high levels of conductivity. DFT calculations using B3LYP hybrid density functional and considering long range interactions among the atoms have been performed. A direct band gap of 0.90 eV has been found, compatible with high conductivity values. Although the stoichiometric material is somewhat transparent, the band structure indicates that appropriated modifications in the material Fermi level can be performed in order to decrease the absorption of light. Charge distribution plus overlap population analysis show that the material is predominantly ionic. The charge distribution throughout the material is strongly dependent on the crystal direction. Results suggest that α-PbO2 can be potentially more interesting for opto-electronic purposes than the β polymorph.","descriptionType":"Abstract"}],"geoLocations":[],"fundingReferences":[],"xml":"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","url":"https://scielo.figshare.com/articles/dataset/Conducting_Behavior_of_Crystalline_-PbO2_as_Revealed_by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