First-principles study of native defects in anatase<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">Ti</mml:mi><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>

Native point defects in anatase $\mathrm{Ti}{\mathrm{O}}_{2}$ are investigated by using first-principles pseudopotential calculations based on density-functional theory (DFT). Antisite defects, namely, Ti-antisite $({\mathrm{Ti}}_{\mathrm{O}})$ and O-antisite $({\mathrm{O}}_{\mathrm{Ti}})$, have hig... View More