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Using ab initio thermodynamics we compile a phase diagram for the surface ofFe3O4(001) as a function of temperature and oxygen pressures. A hithertoignored polar termination with octahedral iron and oxygen forming a wave-likestructure along the [110]-direction is identified as the lowest energyconfiguration over a broad range of oxygen gas-phase conditions. This novelgeometry is confirmed in a x-ray diffraction analysis. The stabilization of theFe3O4(001)-surface goes together with dramatic changes in the electronic andmagnetic properties, e.g., a halfmetal-to-metal transition.Comment: 4 pages, 4 figure

physical review letters

Jahn-Teller Stabilization of a “Polar” Metal Oxide Surface:<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi>Fe</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>4</mml:mn></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:mn>001</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:math>

Jahn-Teller Stabilization of a “Polar” Metal Oxide Surface:Fe3O4(001)