Journal
PHYSICAL REVIEW B
Volume 77, Issue 22, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.77.224111
Keywords
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Temperature-concentration phase diagrams for NaxCoO2 (0.5 <= x <= 1) are obtained by combining density functional theory (DFT) in the generalized gradient approximation (GGA) and in the GGA with Hubbard U correction (GGA+U) with the cluster expansion and Monte Carlo simulation technique. In the GGA, holes are delocalized over the Co layer, while in GGA+U the charges on the Co layer completely localize, forming distinct Co3+ and Co4+ cations. The leading interactions in GGA are long-range in-plane electrostatics and relaxation effects, whereas in GGA+U Co-Co interactions dominate. Comparison of ground states, c-lattice parameter, and Na1/Na2 ratio with experimental results consistently suggests that GGA is a better approximation for 0.5 <= x <= 0.8.
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