First-Principles Study of Lanthanum Strontium Manganite: Insights into Electronic Structure and Oxygen Vacancy Formation

We characterize the structural, electronic, and defect behavior of La1–x Sr x MnO3 (LSM) (x Sr = 0.0, 0.25, and 0.5) by means of density functional theory + U (DFT+U) and hybrid DFT methods. Aliovalent substitution of Sr2+ for La3+ induces formation of holes in the LSM electronic structure. These ho...

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Veröffentlicht in:	Journal of physical chemistry. C 2014-06, Vol.118 (25), p.13346-13356
Hauptverfasser:	Pavone, Michele, Muñoz-García, Ana B, Ritzmann, Andrew M, Carter, Emily A
Format:	Artikel
Sprache:	eng
Schlagworte:	catalysis (heterogeneous), energy storage (including batteries and capacitors), hydrogen and fuel cells, mechanical behavior, charge transport, membrane, carbon sequestration, materials and chemistry by design, synthesis (novel materials), synthesis (self-assembly), synthesis (scalable processing)
Online-Zugang:	Volltext
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