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Journal Article

The Effect of (La, Sr)MnO3 Cathode Surface Termination on Its Electronic Structure

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Kotomin,  E. A.
Department Physical Chemistry of Solids (Joachim Maier), Max Planck Institute for Solid State Research, Max Planck Society;

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Merkle,  R.
Department Physical Chemistry of Solids (Joachim Maier), Max Planck Institute for Solid State Research, Max Planck Society;

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Mastrikov,  Yu. A.
Department Physical Chemistry of Solids (Joachim Maier), Max Planck Institute for Solid State Research, Max Planck Society;

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Maier,  J.
Department Physical Chemistry of Solids (Joachim Maier), Max Planck Institute for Solid State Research, Max Planck Society;

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Citation

Kotomin, E. A., Merkle, R., Mastrikov, Y. A., Kuklja, M. M., & Maier, J. (2017). The Effect of (La, Sr)MnO3 Cathode Surface Termination on Its Electronic Structure. ECS Transactions, 77(10), 67-73.


Cite as: https://hdl.handle.net/21.11116/0000-000E-D294-D
Abstract
La1-xSrxMnO3 (LSM) was one of the first perovskites used as SOFC cathode material. Its (001) surface has two possible terminations, LaSrO and MnO2, with quite different properties and oxygen reduction efficiencies. To avoid effects of surface polarity and the dipole moment across the material, symmetric non-stoichiometric slabs are commonly used in theoretical calculations with identical terminating planes on its both sides. We analyzed the dependence of the electronic structure (density of states) and charge distribution (effective atomic charges and chemical bond covalency) on the slab termination and Mn ion oxidation state (controlled by the Sr content and slab nonstoichiometry).