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

^*Šī darba korespondējošais autors

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

Zinātniskās darbības rezultāts: Devums žurnālam › Zinātniskais raksts (žurnālā) › koleģiāli recenzēts

96 Atsauces (Scopus)

Kopsavilkums

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.

Oriģinālvaloda	Angļu
Raksta numurs	121406
Žurnāls	Physical Review B - Condensed Matter and Materials Physics
Sējums	78
Izdevuma numurs	12
DOIs	https://doi.org/10.1103/PhysRevB.78.121406
Publikācijas statuss	Publicēts - 24 sept. 2008

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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.",

author = "Sergei Piskunov and Eugene Heifets and Timo Jacob and Kotomin, \{Eugene A.\} and Ellis, \{Donald E.\} and Eckhard Spohr",

year = "2008",

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doi = "10.1103/PhysRevB.78.121406",

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journal = "Physical Review B - Condensed Matter and Materials Physics",

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Electronic structure and thermodynamic stability of LaMnO₃ and La_1-xSr_xMnO₃ (001) surfaces: Ab initio calculations. / Piskunov, Sergei; Heifets, Eugene; Jacob, Timo u.c.
(gadā): Physical Review B - Condensed Matter and Materials Physics, Sēj. 78, Nr. 12, 121406, 24.09.2008.

Zinātniskās darbības rezultāts: Devums žurnālam › Zinātniskais raksts (žurnālā) › koleģiāli recenzēts

TY - JOUR

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.

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DO - 10.1103/PhysRevB.78.121406

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SN - 1098-0121

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JO - Physical Review B - Condensed Matter and Materials Physics

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