Physics – Condensed Matter – Materials Science
Scientific paper
2005-02-02
Physics
Condensed Matter
Materials Science
Physical Review B, in press
Scientific paper
10.1103/PhysRevB.71.153102
The ordering of Na ions in Na$_x$CoO$_2$ is investigated systematically by combining detailed density functional theory (DFT) studies with model calculations. Various ground state ordering patterns are identified, and they are in excellent agreement with avaliable experimental results. Our results suggest that the primary driving force for the Na ordering is the screened Coulomb interaction among Na ions. Possible effects of the Na ordering on the electronic structure of the CoO$_2$ layer are discussed. We propose that the nonexistence of a charge ordered insulating state at $x = 2/3$ is due to the lack of a commensurate Na ordering pattern, whereas an extremely stable Na ordering at $x = 0.5$ enhances the charge ordering tendency, resulting in an insulating state as observed experimentally.
Capaz Rodrigo. B.
Cohen Marvin L.
Louie Steven G.
Zhang Peihong
No associations
LandOfFree
Theory of Sodium Ordering in NaxCoO2 does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Theory of Sodium Ordering in NaxCoO2, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Theory of Sodium Ordering in NaxCoO2 will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-176879