Jahn-Teller stabilization of a "polar" metal oxide surface: Fe3O4(001)

Abstract

Using ab initio thermodynamics we compile a phase diagram for the surface of Fe3O4(001) as a function of temperature and oxygen pressures. A hitherto ignored polar termination with octahedral iron and oxygen forming a wave-like structure along the [110]-direction is identified as the lowest energy configuration over a broad range of oxygen gas-phase conditions. This novel geometry is confirmed in a x-ray diffraction analysis. The stabilization of the Fe3O4(001)-surface goes together with dramatic changes in the electronic and magnetic properties, e.g., a halfmetal-to-metal transition.

4 pages, 4 figures

References in corpus (4)

• Composition, structure and stability of RuO_2(110) as a function of oxygen pressure
• The hematite (alpha-Fe_2 O_3) (0001) surface: evidence for domains of distinct chemistry
• On the thermodynamic stability of PdO surfaces
• Force calculation and atomic-structure optimization for the full-potential linearized augmented plane-wave code WIEN

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