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dc.contributor.authorGuo, Y
dc.contributor.authorZhang, Z
dc.contributor.authorRobertson, J
dc.date.accessioned2021-08-16T13:05:14Z
dc.date.available2021-08-16T13:05:14Z
dc.date.issued2021
dc.date.submitted2021-05-31
dc.identifier.issn1862-6254
dc.identifier.otherpssr202100295
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/326806
dc.description.abstractThe electronic structure, vacancy symmetry, defect levels, ferroelectric phases, and interface properties of HfO2 are studied using a GGA + U(d,p) approach, a simplified version of the ACBN0 method. Introducing an on‐site Coulomb interaction to both Hf 5d orbitals and O 2p orbitals reproduces the experimental bandgap, gives band energies similar to those of hybrid functionals, gives the correct symmetry for the oxygen vacancy, and describes the Schottky barriers at the metallic contacts like TiN correctly. The energetics of phase energies and strain arising from different ferroelectric–electrode interfaces are tested. The GGA + U(d,p) approach is a useful tool to study various HfO2 configurations by rapid ab initio molecular dynamics calculations.
dc.languageen
dc.publisherWiley
dc.subjectResearch Article
dc.subjectResearch Articles
dc.subjectelectronic structures
dc.subjectferroelectrics
dc.subjectHfO2
dc.subjectinterfaces
dc.titleHigh-Throughput Electronic Structures and Ferroelectric Interfaces of HfO<inf>2</inf> by GGA+U(d,p) Calculations
dc.typeArticle
dc.date.updated2021-08-16T13:05:13Z
prism.publicationNamePhysica Status Solidi - Rapid Research Letters
dc.identifier.doi10.17863/CAM.74254
rioxxterms.versionofrecord10.1002/pssr.202100295
rioxxterms.versionAO
rioxxterms.versionVoR
rioxxterms.licenseref.urihttp://creativecommons.org/licenses/by/4.0/
dc.contributor.orcidGuo, Y [0000-0003-2656-0340]
dc.identifier.eissn1862-6270
pubs.funder-project-idEngineering and Physical Sciences Research Council (EP/P005152/1)
cam.issuedOnline2021-08-16


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