Electronic structure and thermodynamic stability of LaMnO3 and La1-xSrxMnO3 (001) surfaces: Ab initio calculations

Sergei Piskunov; Eugene Heifets; Timo Jacob; Eugene A. Kotomin; Donald E. Ellis; Eckhard Spohr

doi:10.1103/PhysRevB.78.121406

Electronic structure and thermodynamic stability of LaMnO₃ and La_1-xSr_xMnO₃ (001) surfaces: Ab initio calculations

Sergei Piskunov^*
, Eugene Heifets
, Timo Jacob
, Eugene A. Kotomin
, Donald E. Ellis
, Eckhard Spohr

^*Corresponding author for this work

Laboratory of Computer Modeling of Electronic Structure of Solids, Institute of Solid State Physics
Laboratory of Kinetics in Self-Organizing Systems, Institute of Solid State Physics

University of Duisburg-Essen
Max Planck Institute for Solid State Research
Ulm University
Northwestern University

Research output: Contribution to journal › Article › peer-review

96 Citations (Scopus)

Abstract

We present the results of ab initio hybrid density-functional calculations of the atomic and the electronic structures of LaMnO3 (LMO) and La1- xb Sr xb MnO3 (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 (∼0.5 eV per defect). In pure LMO only MnO2 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.

Original language	English
Article number	121406
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	78
Issue number	12
DOIs	https://doi.org/10.1103/PhysRevB.78.121406
Publication status	Published - 24 Sept 2008

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title = "Electronic structure and thermodynamic stability of LaMnO3 and La1-xSrxMnO3 (001) surfaces: Ab initio calculations",

abstract = "We present the results of ab initio hybrid density-functional calculations of the atomic and the electronic structures of LaMnO3 (LMO) and La1- xb Sr xb MnO3 (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 (∼0.5 eV per defect). In pure LMO only MnO2 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.",

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T1 - Electronic structure and thermodynamic stability of LaMnO3 and La1-xSrxMnO3 (001) surfaces

T2 - Ab initio calculations

AU - Piskunov, Sergei

AU - Heifets, Eugene

AU - Jacob, Timo

AU - Kotomin, Eugene A.

AU - Ellis, Donald E.

AU - Spohr, Eckhard

PY - 2008/9/24

Y1 - 2008/9/24

N2 - We present the results of ab initio hybrid density-functional calculations of the atomic and the electronic structures of LaMnO3 (LMO) and La1- xb Sr xb MnO3 (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 (∼0.5 eV per defect). In pure LMO only MnO2 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.

AB - We present the results of ab initio hybrid density-functional calculations of the atomic and the electronic structures of LaMnO3 (LMO) and La1- xb Sr xb MnO3 (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 (∼0.5 eV per defect). In pure LMO only MnO2 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.

UR - https://www.scopus.com/pages/publications/54049109592

U2 - 10.1103/PhysRevB.78.121406

DO - 10.1103/PhysRevB.78.121406

M3 - Article

AN - SCOPUS:54049109592

SN - 1098-0121

VL - 78

JO - Physical Review B - Condensed Matter and Materials Physics

JF - Physical Review B - Condensed Matter and Materials Physics

IS - 12

M1 - 121406

ER -

Electronic structure and thermodynamic stability of LaMnO₃ and La_1-xSr_xMnO₃ (001) surfaces: Ab initio calculations

Abstract

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