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- W2060579551 abstract "$(1ifmmodetimeselsetexttimesfi{}1)$ and $(2ifmmodetimeselsetexttimesfi{}1)$ reconstructions of the (001) $mathrm{Sr}mathrm{Ti}{mathrm{O}}_{3}$ surface were studied using the first-principles full-potential linear muffin-tin orbital method. Surface energies were calculated as a function of $mathrm{Ti}{mathrm{O}}_{2}$ chemical potential, oxygen partial pressure ${p}_{{mathrm{O}}_{}2}$and temperature. The $(1ifmmodetimeselsetexttimesfi{}1)$ unreconstructed surfaces were found to be energetically stable for many of the conditions considered. Under conditions of very low oxygen partial pressure the $(2ifmmodetimeselsetexttimesfi{}1)$ ${mathrm{Ti}}_{2}{mathrm{O}}_{3}$ reconstruction [Martin R. Castell, Surf. Sci. 505, 1 (2002)] is stable. The question as to why STM images of the $(1ifmmodetimeselsetexttimesfi{}1)$ surfaces have not been obtained was addressed by calculating charge densities for each surface. These suggest that the $(2ifmmodetimeselsetexttimesfi{}1)$ reconstructions would be easier to image than the $(1ifmmodetimeselsetexttimesfi{}1)$ surfaces. The possibility that the presence of oxygen vacancies would destabilise the $(1ifmmodetimeselsetexttimesfi{}1)$ surfaces was also investigated. If the $(1ifmmodetimeselsetexttimesfi{}1)$ surfaces are unstable then there exists the further possibility that the $(2ifmmodetimeselsetexttimesfi{}1)$ DL-$mathrm{Ti}{mathrm{O}}_{2}$ reconstruction [Natasha Erdman et al. Nature (London) 419, 55 (2002)] is stable in a $mathrm{Ti}{mathrm{O}}_{2}$-rich environment and for ${p}_{{mathrm{O}}_{2}}>{10}^{ensuremath{-}18}$ atm." @default.
- W2060579551 created "2016-06-24" @default.
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- W2060579551 date "2004-08-26" @default.
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- W2060579551 title "<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:mi mathvariant=normal>Sr</mml:mi><mml:mi mathvariant=normal>Ti</mml:mi><mml:msub><mml:mi mathvariant=normal>O</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:mrow><mml:mo>(</mml:mo><mml:mn>001</mml:mn><mml:mo>)</mml:mo></mml:mrow><mml:mrow><mml:mo>(</mml:mo><mml:mn>2</mml:mn><mml:mo>×</mml:mo><mml:mn>1</mml:mn><mml:mo>)</mml:mo></mml:mrow></mml:mrow></mml:math>reconstructions: First-principles calculations …" @default.
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- W2060579551 doi "https://doi.org/10.1103/physrevb.70.085415" @default.
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