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

Yu F. Zhukovskii; E. A. Kotomin; D. E. Ellis

doi:10.1002/pssb.200743469

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

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

Physics and Astronomy

Research output: Contribution to journal › Article › peer-review

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 language	English (US)
Pages (from-to)	980-985
Number of pages	6
Journal	Physica Status Solidi (B) Basic Research
Volume	245
Issue number	5
DOIs	https://doi.org/10.1002/pssb.200743469
State	Published - May 2008

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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

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.",

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AU - Zhukovskii, Yu F.

AU - Kotomin, E. A.

AU - Ellis, D. E.

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N2 - 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.

AB - 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.

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

Abstract

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