First-Principles Calculations of La(1-x)Sr(x)Fe(1-y)Co(y)O3 Solids and Surfaces (Summer Research Institute, PNNL Scope #16248)
EMSL Project ID
18412
Abstract
The electronic structure of La(1-x)Sr(x)Fe(1-y)Co(y)O3 in the bulk and at the surface will be determined using density functional theory calculations in combination with thermodynamic calculations. The energy associated with oxygen adsorption and oxygen interstitials, in addition to activation energies for oxygen diffusion, will be of particular emphasis.
Project Details
Project type
Exploratory Research
Start Date
2006-05-25
End Date
2007-04-02
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Lee CW, RK Behera, S Okamoto, R Devanathan, ED Wachsman, SR Phillpot, and SB Sinnott. 2011. "Stabilization mechanisms of LaFeO3 (010) surfaces determined with first principles calculations." Journal of the American Ceramic Society 94(6):1931–1939. doi:10.1111/j.1551-2916.2010.04318.x