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Surface energies of several low-index surfaces of layered LiCoO2 are investigated as a function of the external lithium and oxygen chemical potentials by means of First Principles calculations in the generalized gradient approximation (GGA) to density functional theory (DFT), treating on-site electron correlation within the DFT+U framework. We find the set of surfaces contained in the equilibrium shape to be depending on environment. The(0001)and (10 (1) over bar4) surfaces are present for all reasonable values of the Li and O chemical potentials. The (01 (1) over bar2) surface, however, is stable only under oxidizing conditions. The equilibrium shape is sensitive to the equilibration environment because the thermodynamically favorable surface terminations and surface energies of the polar (0001) and (01 (1) over bar2) surfaces are a f...
Chesonis Family Foundation (Solar Revolution Project Fellowship)
United States. Dept. of Energy. Batteries for Advanced Transportation Technologies (BATT) Program (Contract DE-AC02-05CH1123, Subcontract PO6806960)
National Science Foundation (U.S.) (Cyber-enabled Discover and Innovation Contract ECCS-0941043)
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