A comparative ab initio study of Cu overlayers on BaTiO3(001) and MgO(001) substrates

Yu F. Zhukovskii, E. A. Kotomin, Donald E Ellis

Research output: Contribution to journalArticle

3 Scopus citations

Abstract

In order to compare Cu adhesion upon two kinds of perfect cubic (001) oxide surfaces: (i) TiO2- and BaO-terminated substrates of partly covalent BaTiO3 and (ii) highly ionic MgO substrate, we have performed DFT-LCAO calculations using a hybrid B3PW Hamiltonian. 2D symmetrical slabs used here contain seven BaTiO3 and five MgO substrate layers covered on both sides by submonolayers of ordered Cu atoms. The Cu periodic coverage density atop the surface oxygen anions was varied from 1/8 to 1/2 monolayer. Copper bonding on the BaTiO3(001) surface has been found to be noticeably stronger than that on ionic MgO(001). Cu adatoms attract the electron density from BaO-terminated and donate it towards TiO2-terminated BaTiO3(001) substrates, respectively, by an amount that is about threefold larger than for a Cu/MgO(001) interface.

Original languageEnglish (US)
Pages (from-to)980-985
Number of pages6
JournalPhysica Status Solidi (B) Basic Research
Volume245
Issue number5
DOIs
StatePublished - May 1 2008

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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