NaxCoO2 phase stability and hierarchical orderings in the O3/P3 structure family

Kaufman, Jonas L.; Van der Ven, Anton

density functional theory oxides VASP layered intercalation compounds CASM Na-ion batteries simulation DFT

Year

2018

Source Name

pub_68_kaufman_naxcoo2

Contacts

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

DOI

10.18126/M2505P View on Datacite

Get the Data

The dataset contains VASP calculations for Na-vacancy orderings in various host structures of NaxCoO2 enumerated using the CASM code (https://github.com/prisms-center/CASMcode).