Abstract
We present the results of ab initio hybrid density-functional calculations of the atomic and the electronic structures of (LMO) and (001) surfaces. The total energies obtained from these calculations were used to analyze thermodynamic stability of the surfaces. We predict Sr and O vacancy segregation to the surface to occur with similar energies ( per defect). In pure LMO only termination is thermodynamically favorable under typical operational conditions of a cathode in solid oxide fuel cells, whereas Sr doping makes La(Sr)O termination favorable. Finally, the role of Sr doping in cathode degradation is discussed.
- Received 13 August 2008
DOI:https://doi.org/10.1103/PhysRevB.78.121406
©2008 American Physical Society