title: 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.
authors.affiliation: Department of Earth and Environmental Sciences, University of Munich, Theresienstrasse 41, 80333 Munich, Germany. pentcheva@lrz.uni-muenchen.de
authors.forename: R
authors.initials: R
authors.lastname: Pentcheva
authors.forename: F
authors.initials: F
authors.lastname: Wendler
authors.forename: H L
authors.initials: HL
authors.lastname: Meyerheim
authors.forename: W
authors.initials: W
authors.lastname: Moritz
authors.forename: N
authors.initials: N
authors.lastname: Jedrecy
authors.forename: M
authors.initials: M
authors.lastname: Scheffler