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- W2063313165 abstract "We have studied the formation energy of oxygen vacancy and its effect on spontaneous polarizations of ${text{Bi}}_{4}{text{Ti}}_{3}{text{O}}_{12}$ (BT) by first-principles theoretical calculations. We have found that neutral and $+2$ charged oxygen vacancies prefer sites in the ${text{Bi}}_{2}{text{O}}_{2}$ layers, while $+1$ charged oxygen vacancies are not stable. The spontaneous polarizations of the perfect-crystal BT in both $a$ and $c$ directions are in agreement with experiment. We have also shown that even if neutral or charged oxygen vacancies exist in a ${text{Bi}}_{2}{text{O}}_{2}$ layer, the spontaneous polarizations are not altered significantly from those of the perfect crystal." @default.
- W2063313165 created "2016-06-24" @default.
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- W2063313165 date "2008-09-18" @default.
- W2063313165 modified "2023-10-13" @default.
- W2063313165 title "Oxygen vacancy formation energy and its effect on spontaneous polarization in<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mtext>Bi</mml:mtext></mml:mrow><mml:mn>4</mml:mn></mml:msub><mml:msub><mml:mrow><mml:mtext>Ti</mml:mtext></mml:mrow><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mtext>O</mml:mtext><mml:mrow><mml:mn>12</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>: A first-principles theoretical study" @default.
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- W2063313165 doi "https://doi.org/10.1103/physrevb.78.092106" @default.
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