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Ab-initio multiplet calculation of oxygen vacancy effect on Ti-L2,3 electron energy loss near edge structures of BaTiO3
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10.1063/1.3663543
/content/aip/journal/apl/99/23/10.1063/1.3663543
http://aip.metastore.ingenta.com/content/aip/journal/apl/99/23/10.1063/1.3663543
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

(Color online) Structure of BaTiO3 with oxygen vacancy and Ti positions of calculation.

Image of FIG. 2.
FIG. 2.

Experimental Ti-L2,3 ELNES of tetragonal BaTiO3 and theoretical Ti-L2,3 ELNES of cubic and tetragonal-BaTiO3.

Image of FIG. 3.
FIG. 3.

(Color online) Theoretical Ti-L2,3 ELNES of the perfect BaTiO3 and the Ti near oxygen vacancy (a) without and (b) with extra electron.

Image of FIG. 4.
FIG. 4.

(Color online) Linear combine spectra of Ti-L2,3 of BaTiO3 that include oxygen vacancy(:Vo). Broadening width of the black (thick) and red (thin) lines are 0.5 eV and 1.2 eV, respectively. (a) Ti next to oxygen vacancy is +4 (without extra electron), (b) Ti next to oxygen vacancy is +3 (with extra electron). Deep and light red and gray colors mean high and low concentrations, respectively.

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/content/aip/journal/apl/99/23/10.1063/1.3663543
2011-12-08
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ab-initio multiplet calculation of oxygen vacancy effect on Ti-L2,3 electron energy loss near edge structures of BaTiO3
http://aip.metastore.ingenta.com/content/aip/journal/apl/99/23/10.1063/1.3663543
10.1063/1.3663543
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