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Quantum mechanically guided design of transition metal doped SrCo0.875 M 0.125O3− δ (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn)
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10.1063/1.3666032
/content/aip/journal/apl/99/23/10.1063/1.3666032
http://aip.metastore.ingenta.com/content/aip/journal/apl/99/23/10.1063/1.3666032
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

(Color online) Energy of formation for vacancies in SrCo0.875 M 0.125O3− δ with respect to SrCoO3− δ . The first vacancy (black) is located at a large distance of ∼5.9 to the dopant, whereas the second vacancy (white) is a nearest neighbor of the dopant. The grey bars represent a weighted average of 3:1 since only 25% of all oxygen ions are nearest neighbors.

Image of FIG. 2.
FIG. 2.

(Color online) Chemical expansion for introducing two vacancies (δ = 0.25 in SrCo0.875 M 0.125O3− δ ).

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/content/aip/journal/apl/99/23/10.1063/1.3666032
2011-12-07
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Quantum mechanically guided design of transition metal doped SrCo0.875M0.125O3−δ (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn)
http://aip.metastore.ingenta.com/content/aip/journal/apl/99/23/10.1063/1.3666032
10.1063/1.3666032
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