Geometry of {001} surfaces of spinel (MgAl2O4) : first-principles simulations and experimental measurements

N.J. Laag, van der, C.M. Fang, G. With, de, G.A. Wijs, de, H.H. Brongersma

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Abstract

The geometry of {001} surfaces of spinel (MgAl2O4) was investigated by first-principle simulations within density-functional theory (DFT). The calculations show that the structure relaxation or reconstruction occurs for a depth of about 0.5 nm. The (001)-Mg surface shows moderate relaxations and the (001)-Al surface shows reconstruction: a new surface was formed with half of the subsurface oxygen atoms moved to the top. The surface energy was calculated to be about 1.7 J/m2 for the relaxed (001)-Mg surface and about 3.0 J/m2 for the relaxed (001)-Al surface.The chemical composition of a freshly fractured (001) surface of a spinel single crystal was measured using Low Energy Ion Scattering. The measured Al/Mg ratio indicates that the (001)-Mg surface is more stable, in good agreement with the calculations.
Original languageEnglish
Pages (from-to)1544-1548
JournalJournal of the American Ceramic Society
Volume88
Issue number6
DOIs
Publication statusPublished - 2005

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spinel
geometry
Geometry
simulation
Surface reconstruction
spinell
Interfacial energy
surface energy
Density functional theory
Single crystals
Scattering
Ions
Oxygen
chemical composition
scattering
Atoms
crystal
oxygen
ion
Chemical analysis

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Laag, van der, N.J. ; Fang, C.M. ; With, de, G. ; Wijs, de, G.A. ; Brongersma, H.H. / Geometry of {001} surfaces of spinel (MgAl2O4) : first-principles simulations and experimental measurements. In: Journal of the American Ceramic Society. 2005 ; Vol. 88, No. 6. pp. 1544-1548.
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abstract = "The geometry of {001} surfaces of spinel (MgAl2O4) was investigated by first-principle simulations within density-functional theory (DFT). The calculations show that the structure relaxation or reconstruction occurs for a depth of about 0.5 nm. The (001)-Mg surface shows moderate relaxations and the (001)-Al surface shows reconstruction: a new surface was formed with half of the subsurface oxygen atoms moved to the top. The surface energy was calculated to be about 1.7 J/m2 for the relaxed (001)-Mg surface and about 3.0 J/m2 for the relaxed (001)-Al surface.The chemical composition of a freshly fractured (001) surface of a spinel single crystal was measured using Low Energy Ion Scattering. The measured Al/Mg ratio indicates that the (001)-Mg surface is more stable, in good agreement with the calculations.",
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Geometry of {001} surfaces of spinel (MgAl2O4) : first-principles simulations and experimental measurements. / Laag, van der, N.J.; Fang, C.M.; With, de, G.; Wijs, de, G.A.; Brongersma, H.H.

In: Journal of the American Ceramic Society, Vol. 88, No. 6, 2005, p. 1544-1548.

Research output: Contribution to journalArticleAcademicpeer-review

TY - JOUR

T1 - Geometry of {001} surfaces of spinel (MgAl2O4) : first-principles simulations and experimental measurements

AU - Laag, van der, N.J.

AU - Fang, C.M.

AU - With, de, G.

AU - Wijs, de, G.A.

AU - Brongersma, H.H.

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AB - The geometry of {001} surfaces of spinel (MgAl2O4) was investigated by first-principle simulations within density-functional theory (DFT). The calculations show that the structure relaxation or reconstruction occurs for a depth of about 0.5 nm. The (001)-Mg surface shows moderate relaxations and the (001)-Al surface shows reconstruction: a new surface was formed with half of the subsurface oxygen atoms moved to the top. The surface energy was calculated to be about 1.7 J/m2 for the relaxed (001)-Mg surface and about 3.0 J/m2 for the relaxed (001)-Al surface.The chemical composition of a freshly fractured (001) surface of a spinel single crystal was measured using Low Energy Ion Scattering. The measured Al/Mg ratio indicates that the (001)-Mg surface is more stable, in good agreement with the calculations.

U2 - 10.1111/j.1551-2916.2005.00315.x

DO - 10.1111/j.1551-2916.2005.00315.x

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JF - Journal of the American Ceramic Society

SN - 0002-7820

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