Temperature effects on the energy bandgap and conductivity effective masses of charge carriers in lead telluride from first-principles calculations

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dc.contributorVirginia Tech. Department of Mechanical Engineeringen
dc.contributorVirginia Tech. Department of Materials Science and Engineeringen
dc.contributor.authorVenkatapathi, Sarankumaren
dc.contributor.authorDong, Binen
dc.contributor.authorHin, Celineen
dc.contributor.departmentMechanical Engineeringen
dc.date.accessed2015-04-24en
dc.date.accessioned2015-05-26T22:32:24Zen
dc.date.available2015-05-26T22:32:24Zen
dc.date.issued2014-07-07en
dc.description.abstractWe determined the temperature effects on the electronic properties of lead telluride (PbTe) such as the energy bandgap and the effective masses of charge carriers by incorporating the structural changes of the material with temperature using ab-initio density functional theory (DFT) calculations. Though the first-principles DFT calculations are done at absolute zero temperatures, by incorporating the lattice thermal expansion and the distortion of Pb2+ ions from the equilibrium positions, we could determine the stable structural configuration of the PbTe system at different temperatures. (C) 2014 AIP Publishing LLC.en
dc.description.sponsorshipVirginia Tech. Institute for Critical Technology and Applied Science (ICTAS)en
dc.description.sponsorshipVirginia Tech. Advanced Research Computing (ARC)en
dc.format.extent5 pagesen
dc.format.mimetypeapplication/pdfen
dc.identifier.citationVenkatapathi, S., Dong, B. & Hin, C. (2014). Temperature effects on the energy bandgap and conductivity effective masses of charge carriers in lead telluride from first-principles calculations. Journal of Applied Physics, 116(1). doi: 10.1063/1.4887071en
dc.identifier.doihttps://doi.org/10.1063/1.4887071en
dc.identifier.issn0021-8979en
dc.identifier.urihttp://hdl.handle.net/10919/52622en
dc.identifier.urlhttp://scitation.aip.org/content/aip/journal/jap/116/1/10.1063/1.4887071en
dc.language.isoen_USen
dc.publisherAmerican Institute of Physicsen
dc.rightsIn Copyrighten
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/en
dc.subjectLeaden
dc.subjectMaterials propertiesen
dc.subjectEffective massen
dc.subjectBand gapen
dc.subjectCharge carriersen
dc.titleTemperature effects on the energy bandgap and conductivity effective masses of charge carriers in lead telluride from first-principles calculationsen
dc.title.serialJournal of Applied Physicsen
dc.typeArticle - Refereeden
dc.type.dcmitypeTexten

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