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Study on vacancy formation in ferroelectric from ab initio
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10.1063/1.2192623
/content/aip/journal/apl/88/14/10.1063/1.2192623
http://aip.metastore.ingenta.com/content/aip/journal/apl/88/14/10.1063/1.2192623
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Figures

Image of FIG. 1.
FIG. 1.

Calculated defect formation energy for vacancies as a function of the Fermi level in oxygen-rich condition. Only the vacancies among the lowest formation energies are shown. The zero of the Fermi level is set to the top of the valence band.

Image of FIG. 2.
FIG. 2.

Calculated defect formation energy for vacancies as a function of the Fermi level in oxygen-poor condition. Only the vacancies among the lowest formation energies are shown. The zero of the Fermi level is set to the top of the valence band.

Image of FIG. 3.
FIG. 3.

Ionization levels in the band gap for , , , and in . VBM stands for valence band maximum and CBM for conduction band minimum.

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/content/aip/journal/apl/88/14/10.1063/1.2192623
2006-04-03
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Study on vacancy formation in ferroelectric PbTiO3 from ab initio
http://aip.metastore.ingenta.com/content/aip/journal/apl/88/14/10.1063/1.2192623
10.1063/1.2192623
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