First-principles calculations of the epsilon phase of solid oxygen.
Journal
Scientific reports
ISSN: 2045-2322
Titre abrégé: Sci Rep
Pays: England
ID NLM: 101563288
Informations de publication
Date de publication:
19 Jun 2019
19 Jun 2019
Historique:
received:
03
04
2018
accepted:
05
06
2019
entrez:
21
6
2019
pubmed:
21
6
2019
medline:
21
6
2019
Statut:
epublish
Résumé
The crystal, electronic and magnetic structures of solid oxygen in the epsilon phase have been investigated using the strongly constrained appropriately normed (SCAN) + rVV10 method and the generalized gradient approximation (GGA) + vdW-D + U method. The spin-polarized SCAN + rVV10 method with an 8-atom primitive unit cell provides lattice parameters consistent with the experimental results over the entire pressure range, including the epsilon-zeta structural phase transition at high pressure, but does not provide accurate values of the intermolecular distances d
Identifiants
pubmed: 31217544
doi: 10.1038/s41598-019-45314-9
pii: 10.1038/s41598-019-45314-9
pmc: PMC6584638
doi:
Types de publication
Journal Article
Langues
eng
Pagination
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