Ab initio modeling of copper adhesion on regular BaTiO3(001) surfaces

Autor(en): Zhukovskii, YF
Piskunov, S
Kotomin, EA
Sychev, O
Borstel, G
Stichwörter: 1ST PRINCIPLES; CRYSTAL-03 computer code; CU; Cu/BaTiO3(001) interface; Engineering; Engineering, Electrical & Electronic; FILMS; GROWTH; INTERFACE; Nanoscience & Nanotechnology; Optics; periodic Hartree-Fock calculations; Physics; Physics, Applied; Science & Technology - Other Topics; SRTIO3; TiO2- and BaO-terminated surfaces
Erscheinungsdatum: 2005
Volumen: 81
Ausgabe: 2-4
Startseite: 467
Seitenende: 471
Ab initio calculations have been performed for copper adsorption on a regular, defect-free TiO2- and BaO-terminated (001) surfaces of a cubic BaTiO3, using a posteriori HF-CC method as implemented into the CRYSTAL-03 computer code. To clarify the nature of the interfacial bonding, we use slab models of the Cu/BaTiO3(001) interfaces with different one-side substrate coverages, varied from 1/8 monolayer (ML) up to 1/2 ML, over both TiO2- and BaO-terminated surfaces. TiO2 termination has been found to be energetically more favorable for the adsorption of copper atoms. In agreement with previous experimental and theoretical data, our calculations indicate essential contribution of atomic polarization into the interaction between Cu atoms and surface O-2(-) ions. An increase of substrate coverage by copper simultaneously reduces the binding energy (per adatom) and enhances the interatomic interactions inside growing metallic film. (c) 2005 Elsevier B.V. All rights reserved.
2nd International Symposium on Nano- and Giga-Challenges in Microelectronics, Cracow, POLAND, SEP 12-17, 2004
ISSN: 01679317
DOI: 10.1016/j.mee.2005.03.048

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