Show simple item record

dc.contributor.authorSaritas, Kayahan
dc.contributor.authorFadel, Eric R.
dc.contributor.authorKozinsky, Boris
dc.contributor.authorGrossman, Jeffrey C.
dc.date.accessioned2022-07-22T16:09:05Z
dc.date.available2021-09-20T18:22:59Z
dc.date.available2022-07-22T16:09:05Z
dc.date.issued2020
dc.identifier.urihttps://hdl.handle.net/1721.1/132551.2
dc.description.abstractCopyright © 2020 American Chemical Society. We investigate the charge densities, lithium intercalation potentials, and Li-diffusion barrier energies of LixNiO2 (0.0 < x < 1.0) system using the diffusion quantum Monte Carlo (DMC) method. We find an average redox potential of 4.1(2) eV and a Li-diffusion barrier energy of 0.39(3) eV with DMC. Comparisoin of the charge densities from DMC and density functional theory (DFT) and show that local and semilocal DFT functionals yield spin polarization densities with an incorrect sign on the oxygen atoms. The SCAN functional and Hubbard-U correction improves the polarization density around Ni and O atoms, resulting in smaller deviations from the DMC densities. DMC accurately captures the many-body nature of Ni-O bonding, hence yielding accurate lithium intercalation voltages, polarization densities, and reaction barriers. ©en_US
dc.language.isoen
dc.publisherAmerican Chemical Society (ACS)en_US
dc.relation.isversionof10.1021/ACS.JPCC.9B10372en_US
dc.rightsCreative Commons Attribution-Noncommercial-Share Alikeen_US
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/4.0/en_US
dc.sourcearXiven_US
dc.titleCharge Density and Redox Potential of LiNiO 2 Using Ab Initio Diffusion Quantum Monte Carloen_US
dc.typeArticleen_US
dc.contributor.departmentMassachusetts Institute of Technology. Department of Materials Science and Engineeringen_US
dc.relation.journalJournal of Physical Chemistry Cen_US
dc.eprint.versionOriginal manuscripten_US
dc.type.urihttp://purl.org/eprint/type/JournalArticleen_US
eprint.statushttp://purl.org/eprint/status/NonPeerRevieweden_US
dc.date.updated2020-11-16T15:13:06Z
dspace.orderedauthorsSaritas, K; Fadel, ER; Kozinsky, B; Grossman, JCen_US
dspace.date.submission2020-11-16T15:13:10Z
mit.journal.volume124en_US
mit.journal.issue11en_US
mit.licenseOPEN_ACCESS_POLICY
mit.metadata.statusPublication Information Neededen_US


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record

VersionItemDateSummary

*Selected version