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Medientyp: E-Artikel Titel: The structural, electronic, and magnetic properties of the stoichiometric (001) surface of double perovskite Sr2FeMoO6 Beteiligte: Zhang, Yan; Ji, Vincent; Xu, Ke‐Wei Erschienen: Wiley, 2016 Erschienen in: Surface and Interface Analysis Sprache: Englisch DOI: 10.1002/sia.6020 ISSN: 0142-2421; 1096-9918 Schlagwörter: Materials Chemistry ; Surfaces, Coatings and Films ; Surfaces and Interfaces ; Condensed Matter Physics ; General Chemistry Entstehung: Anmerkungen: Beschreibung: <jats:p>The structural, electronic, and magnetic properties of the stoichiometric (001) surface of double perovskite Sr<jats:sub>2</jats:sub>FeMoO<jats:sub>6</jats:sub> have been studied by using a 10‐layer FeMoO<jats:sub>4</jats:sub> and SrO terminated (001)‐oriented slab model and the first‐principles projector augmented wave potential within the generalized gradient approximation as well as taking into account the on‐site Coulomb repulsive (U = 2.0 eV for Fe and 1.0 eV for Mo). An outwards relaxation is observed for several layers near surface, and the accompanying layer rumpling has a decrease tend from surface layer to inner layer. Along Fe–O–Mo–O–Fe or Mo–O–Fe–O–Mo chains, the oxygen atom is closer to the adjacent Mo atom than to the adjacent Fe atom. In FeO<jats:sub>6</jats:sub> or MoO<jats:sub>6</jats:sub> octahedra, the two axial TM−O bonds are not equal, and especially, the surface dangling bond makes the remaining one axial TM−O bond slightly shorter than four equally equatorial TM−O bonds. The half‐metallic nature and a complete (100%) spin polarization character ensure the FeMoO<jats:sub>4</jats:sub> and SrO terminated (001)‐oriented slab of double perovskite Sr<jats:sub>2</jats:sub>FeMoO<jats:sub>6</jats:sub> a potential application in spintronics devices. The Fe<jats:sup>+3</jats:sup> and Mo<jats:sup>+5</jats:sup> ions are still in the (3<jats:italic>d</jats:italic><jats:sup>5</jats:sup>, <jats:italic>S</jats:italic> = 5/2) and (4<jats:italic>d</jats:italic><jats:sup>1</jats:sup>, <jats:italic>S</jats:italic> = 1/2) states with positive and negative magnetic moments respectively and thus antiferromagnetic coupling via oxygen between them. There is no direct interaction between two nearest Fe–Fe or Mo–Mo pairs, whereas the hybridizations between Fe 3<jats:italic>d</jats:italic> and 4<jats:italic>s</jats:italic>, O 2<jats:italic>s</jats:italic> and 2<jats:italic>p</jats:italic>, as well as Mo 4<jats:italic>d</jats:italic>, 5<jats:italic>s</jats:italic> and 5<jats:italic>p</jats:italic> orbitals are fairly significant. Copyright © 2016 John Wiley & Sons, Ltd.</jats:p>