Detail

First-principles investigation of phase stability in layered NaxCrO2

Kaufman, Jonas L.; Van der Ven, Anton
density functional theory oxides VASP layered intercalation compounds CASM Na-ion batteries simulation DFT energy materials crystal structures

Organizations

MDF Open

Year

2022

Source Name

kaufman_firstprinciples_investigation_naxcro2

Contacts

Jonas L. Kaufman (jlk@ucsb.edu) Anton Van der Ven (avdv@ucsb.edu)

DOI

10.18126/a1g5-gx7c View on Datacite

Get the Data

The dataset contains VASP calculations for Na-vacancy orderings in layered host structures of NaxCrO2 enumerated using the CASM code (https://github.com/prisms-center/CASMcode), as well as calculations of magnetic orderings and CrO2 structures with Cr migrated to tetrahedral sites.