Metal-ceramic interfaces: Overlayer-induced reconstruction and magnetism of 4d transition-metal monolayers

Ruqian Wu, Arthur J Freeman

Research output: Contribution to journalArticle

29 Citations (Scopus)

Abstract

Structural, electronic, and magnetic properties of metal-ceramic interfaces, M/MgO(001) (M=Pd, Rh, and Ru), have been investigated using the full potential linearized augmented-plane-wave method. Ru and Rh monolayers are found to be able to retain large spin magnetic moments on MgO(001) (1.95B and 1.21B for Ru and Rh, respectively)indicating, in principle, the potential application of MgO(001) as a benign substrate for 4d monolayer magnetism. Significantly, according to our atomic-force determinations, the metal overlayers induce a sizable buckling reconstruction in the interfacial MgO layer, which enhances the M-MgO binding energy by 0.1 eV. The weak M-O interaction is mainly via tail effects; however, it affects the density of states at the Fermi level for Pd/MgO(001) significantly and completely eliminates the small magnetic moment of the free Pd monolayer (0.34B).

Original languageEnglish
Pages (from-to)5408-5411
Number of pages4
JournalPhysical Review B
Volume51
Issue number8
DOIs
Publication statusPublished - 1995

ASJC Scopus subject areas

  • Condensed Matter Physics

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