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

Pentcheva, Rossitza; Wendler, Frank; Meyerheim, Holger L.; Moritz, Wolfgang; Jedrecy, N. und Scheffler, Matthias (2005): Jahn-Teller stabilization of a \"Polar\" metal oxide surface: Fe3O4(001). In: Physical Review Letters, Bd. 94, Nr. 12

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 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.

• Dokumententyp: Zeitschriftenartikel
• Fakultät: Geowissenschaften > Department für Geo- und Umweltwissenschaften > Kristallographie und Materialwissenschaft
• Themengebiete: 500 Naturwissenschaften und Mathematik > 530 Physik ; 500 Naturwissenschaften und Mathematik > 540 Chemie ; 500 Naturwissenschaften und Mathematik > 550 Geowissenschaften, Geologie
• Sprache: Englisch