Predicting Stability and Thermodynamics of Perovskite Surfaces

The search for advanced oxide materials useful in fuel cells, catalytic reactors, nuclear fuel assemblies, actuators and ferroelectric/ferromagnetic memories requires analysis of chemically and topologically complex structures. Combining first principles theory with thermodynamic modeling permits prediction of properties under a variety of ambient conditions such as gas pressure and temperature, avoiding time-consuming and costly synthesis, fabrication, and characterization. A section of the thermodynamic stability diagram for (La,Sr)MnO3 (001) surface structures for O2 partial pressure and temperature of 300 K is shown in the figure below. The region, where LSM (x = 1/8) is stable, is the hatched area between LaMnO3, La2O3, Mn2O3, and SrO precipitation lines. Blue=MnO2 termination, Red=La(Sr) termination, Green=La(Sr)O termination,SrO monolayer.

perovskite

 

Eugene Kotomin, Yuri Zhukovskii, Sergej Piskunov, Don Ellis. Collaboration with the University of Latvia.

S. Piskunov, E. Heifets, T. Jacob, E.A. Kotomin, D.E. Ellis, and E. Spohr, "Electronic structure and thermodynamic stability of LaMnO3 and La1-xSrxMnO3 (001) surfaces: Ab initio calculations, " Physical Review B, 78, 121406 (2008). ABSTRACT

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The Materials Research Science and Engineering Center (MRSEC) is supported by the National Science Foundation under NSF Award Number DMR-0520513. Any opinions, findings and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect those of the National Science Foundation.
© 2008 Northwestern University