2005/01/17 by Rossitza Pentcheva, R. Pentcheva, F. Wendler +6 · 198 citations
Chemistry · Energy · Materials Science · Physics and Astronomy · #Ab initio #Advanced Condensed Matter Physics #Chemistry #Crystal structure #Crystallography #Geometry #Iron oxide chemistry and applications #Magnetic Properties and Synthesis of Ferrites #Materials science #Metal #Metallurgy #Octahedron #Oxide #Oxygen #Phase (matter) #Phase diagram #Physics #Polar #Surface (topology) #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevlett.94.126101
published in Physical Review Letters 94(12), 126101 (American Physical Society) · 4 pages, 4 figures
arxiv created 2005/01/17 · openalex publication_date 2005/04/01 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
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.