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

Pašorganizēto sistēmu kinētikas laboratorija, Cietvielu fizikas institūts

University of Latvia
Max Planck Institute for Solid State Research
Northwestern University

Zinātniskās darbības rezultāts: Devums žurnālam › Zinātniskais raksts (žurnālā) › koleģiāli recenzēts

4 Atsauces (Scopus)

Kopsavilkums

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.

Oriģinālvaloda	Angļu
Lapas (no-līdz)	980-985
Lapu skaits	6
Žurnāls	Physica Status Solidi (B): Basic Research
Sējums	245
Izdevuma numurs	5
DOIs	https://doi.org/10.1002/pssb.200743469
Publikācijas statuss	Publicēts - maijs 2008

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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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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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