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If you use this dataset please add this citation to your publication:
Kaufman, Jonas L.; Van der Ven, Anton, "NaxCoO2 phase stability and hierarchical orderings in the O3/P3 structure family," 2018,
Full metadata record
DC FieldValueLanguage
dc.contributor.authorKaufman, Jonas L.-
dc.contributor.authorVan der Ven, Anton-
dc.publisherMaterials Data Facilityen_US
dc.subjectdensity functional theoryen_US
dc.subjectlayered intercalation compoundsen_US
dc.subjectNa-ion batteriesen_US
dc.titleNaxCoO2 phase stability and hierarchical orderings in the O3/P3 structure familyen_US
datacite.creator.affiliationMaterials Department, University of California, Santa Barbara, Santa Barbara, California 93106, United Statesen_US
datacite.contributor.ContactPersonJonas L. Kaufman (
datacite.contributor.ContactPersonAnton Van der Ven (
mdf-base.funding_detailsUnited States Department of Energy through the Computational Science Graduate Fellowship (DOE CSGF) under grant number: DE-FG02-97ER25308en_US
mdf-base.funding_detailsThe Center for Synthetic Control Across Length-scales for Advancing Rechargeables (SCALAR), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award # DE-SC0019381en_US
mdf-base.funding_detailsCenter for Scientific Computing from the CNSI, MRL: an NSF MRSEC (DMR-1720256)en_US
mdf-base.funding_detailsNational Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility operated under Contract No. DE-AC02-05CH11231en_US
mdf-base.material_typeNa intercalation compoundsen_US
mdf-base.material_classenergy storageen_US
mdf-base.material_classbattery cathodesen_US
mdf-base.data_acquisition_methoddensity functional theory calculationsen_US
mdf-base.descriptionThe dataset contains VASP calculations for Na-vacancy orderings in various host structures of NaxCoO2 enumerated using the CASM code (
Appears in Collections:MDF Open

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