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The structure of the $(\sqrt{5}\times\sqrt{5})R26.6^\circ$ reconstruction ofLaAlO$_3$ (001) has been determined using transmission electron diffractioncombined with direct methods. The structure is relatively simple, consisting ofa lanthanum oxide termination with one lanthanum cation vacancy per surfaceunit cell. The electronic structure is unusual since a fractional number ofholes or atomic occupancies per surface unit cell are required to achievecharge neutrality. Density functional calculations indicate that the chargecompensation mechanism occurs by means of highly delocalized holes. The surfacecontains no oxygen vacancies and with a better than 99% confidence level, theholes are not filled with hydrogen. The reconstruction can be understood interms of expulsion of the more electropositive cation from the surface followedby an increased covalency between the remaining surface lanthanum atoms andadjacent oxygen atoms.Comment: 4 Pages, 3 Figure

physical review letters

Surface Reconstruction with a Fractional Hole:<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mo stretchy="false">(</mml:mo><mml:msqrt><mml:mn>5</mml:mn></mml:msqrt><mml:mo>×</mml:mo><mml:msqrt><mml:mn>5</mml:mn></mml:msqrt><mml:mo stretchy="false">)</mml:mo><mml:mi>R</mml:mi><mml:mn>26.6</mml:mn><mml:mo>°</mml:mo></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi>LaAlO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:…

Surface Reconstruction with a Fractional Hole:(5×5)R26.6°LaAlO3