Research data supporting "Structural and vibrational properties of lithium under ambient conditions within density functional theory"
Repository URI
Repository DOI
Change log
Authors
Hutcheon, MJ
Description
Helmholtz free energies resulting from DFT calculations of Li phases. Results of ab initio random structure searching (AIRSS) calculations. Analysis scripts. All presented in "Structural and vibrational properties of lithium under ambient conditions withindensity functional theory".
See individual folders for README files.
Version
Software / Usage instructions
CASTEP v18.1 http://www.castep.org/
AIRSS v0.9.1 https://www.mtg.msm.cam.ac.uk/Codes/AIRSS
Keywords
Li, Lithium, DFT, Free energy, Phase
Publisher
Sponsorship
Engineering and Physical Sciences Research Council (EP/L015552/1)