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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 wavelike 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 via 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 half metal to metal transition.
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Submitted on : Tuesday, March 21, 2006 - 3:24:41 PM
Last modification on : Thursday, December 10, 2020 - 12:31:46 PM

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R. Pentcheva, F. Wendler, Meyerheim H. L., W. Moritz, Nathalie Jedrecy, et al.. Jahn-Teller Stabilization of a "Polar" Metal Oxide Surface: Fe3O4(001).. Physical Review Letters, American Physical Society, 2005, 94, pp.126101. ⟨10.1103/PhysRevLett.94.126101⟩. ⟨hal-00021420⟩



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