Stability of Sr adatom model structures for SrTiO3(001) surface reconstructions

L. Liborio; C.G. Sanchez; Anthony Paxton; M.W. Finnis

doi:10.1088/0953-8984/17/23/L01

Stability of Sr adatom model structures for SrTiO3(001) surface reconstructions

L. Liborio, C.G. Sanchez, Anthony Paxton, M.W. Finnis

School of Mathematics and Physics

Research output: Contribution to journal › Article › peer-review

23 Citations (Scopus)

Abstract

We report results of first-principles calculations on the thermodynamic stability of different Sr adatom structures that have been proposed to explain some of the observed reconstructions of the (001) surface of strontium titanate (Kubo and Nozoye 2003 Surf Sci. 542 177). From surface free energy calculations, a phase diagram is constructed indicating the range of conditions over which each structure is most stable. These results are compared with Kubo and Nozoye's experimental observations. It is concluded that low Sr adatom coverage structures can only be explained if the surface is far from equilibrium. Intermediate coverage structures are stable only if the surface is in or very nearly in equilibrium with the strontium oxide.

Original language	English
Pages (from-to)	L223-L230
Number of pages	8
Journal	J. Phys. Cond. Matt.
Volume	17
Issue number	23
DOIs	https://doi.org/10.1088/0953-8984/17/23/L01
Publication status	Published - 15 Jun 2005

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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abstract = "We report results of first-principles calculations on the thermodynamic stability of different Sr adatom structures that have been proposed to explain some of the observed reconstructions of the (001) surface of strontium titanate (Kubo and Nozoye 2003 Surf Sci. 542 177). From surface free energy calculations, a phase diagram is constructed indicating the range of conditions over which each structure is most stable. These results are compared with Kubo and Nozoye's experimental observations. It is concluded that low Sr adatom coverage structures can only be explained if the surface is far from equilibrium. Intermediate coverage structures are stable only if the surface is in or very nearly in equilibrium with the strontium oxide.",

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AU - Sanchez, C.G.

AU - Paxton, Anthony

AU - Finnis, M.W.

PY - 2005/6/15

Y1 - 2005/6/15

N2 - We report results of first-principles calculations on the thermodynamic stability of different Sr adatom structures that have been proposed to explain some of the observed reconstructions of the (001) surface of strontium titanate (Kubo and Nozoye 2003 Surf Sci. 542 177). From surface free energy calculations, a phase diagram is constructed indicating the range of conditions over which each structure is most stable. These results are compared with Kubo and Nozoye's experimental observations. It is concluded that low Sr adatom coverage structures can only be explained if the surface is far from equilibrium. Intermediate coverage structures are stable only if the surface is in or very nearly in equilibrium with the strontium oxide.

AB - We report results of first-principles calculations on the thermodynamic stability of different Sr adatom structures that have been proposed to explain some of the observed reconstructions of the (001) surface of strontium titanate (Kubo and Nozoye 2003 Surf Sci. 542 177). From surface free energy calculations, a phase diagram is constructed indicating the range of conditions over which each structure is most stable. These results are compared with Kubo and Nozoye's experimental observations. It is concluded that low Sr adatom coverage structures can only be explained if the surface is far from equilibrium. Intermediate coverage structures are stable only if the surface is in or very nearly in equilibrium with the strontium oxide.

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JO - Journal of Physics: Condensed Matter

JF - Journal of Physics: Condensed Matter

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ER -

Stability of Sr adatom model structures for SrTiO3(001) surface reconstructions

Abstract

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