A comparative  ab initio  study of Cu overlayers on BaTiO 3 (001) and MgO(001) substrates | Zendy

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

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A comparative ab initio study of Cu overlayers on BaTiO 3 (001) and MgO(001) substrates

Author(s) -

Zhukovskii Yu. F.,

Kotomin E. A.,

Ellis D. E.

Publication year - 2008

Publication title -

physica status solidi (b)

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.51

H-Index - 109

eISSN - 1521-3951

pISSN - 0370-1972

DOI - 10.1002/pssb.200743469

Subject(s) - monolayer , ionic bonding , substrate (aquarium) , covalent bond , materials science , crystallography , oxide , ab initio , copper , density functional theory , ab initio quantum chemistry methods , electron density , chemistry , ion , computational chemistry , electron , nanotechnology , molecule , metallurgy , oceanography , organic chemistry , geology , physics , quantum mechanics

In order to compare Cu adhesion upon two kinds of perfect cubic (001) oxide surfaces: (i) TiO 2 ‐ and BaO‐terminated substrates of partly covalent BaTiO 3 and (ii) highly ionic MgO substrate, we have performed DFT‐LCAO calculations using a hybrid B3PW Hamiltonian. 2D symmetrical slabs used here contain seven BaTiO 3 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 BaTiO 3 (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 TiO 2 ‐terminated BaTiO 3 (001) substrates, respectively, by an amount that is about threefold larger than for a Cu/MgO(001) interface. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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