Adhesive energy and charge transfer for MgO/Cu heterophase interfaces

Benedek, R.; Minkoff, Michael; Yang, Lihui

doi:10.1103/physrevb.54.7697

Cited by 94 publications

(66 citation statements)

References 24 publications

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“…The n-type value of the SBH is determined by subtracting the p-type value from the bulk Al 2 O 3 band gap, for which the experimental value of 8.8 eV 38) should be used in stead of the present DFT-LDA value of 6.88 eV. In the analysis, the interface charge transfer is defined by the integration of dnðzÞ ¼ nðzÞ À n s ðzÞ, 39) where nðzÞ is the planar averaged charge density in a plane at z and n s ðzÞ is the superposition of the planar averaged surface charge densities of separate surface systems.…”

Section: Theoretical Methods and Supercell Modelmentioning

confidence: 99%

Influence of Interface Structure on Schottky Barrier Heights of α-Al2O3(0001)/Ni(111) interfaces: A First-Principles Study

2006

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The Schottky barrier heights (SBH) for -Al 2 O 3 (0001)/Ni(111) interfaces have been examined using the first-principles pseudopotential method, and compared with our previous results of Al 2 O 3 (0001)/Cu(111) interfaces. Configurations with different rigid-body translations parallel to the interface for both the O-terminated and Al-terminated interfaces are examined to clarify the influence of the microscopic interfacial structure on the SBH. The averaged p-type value of the O-terminated interfaces is smaller than that of the Al-terminated interfaces, similar to the Al 2 O 3 /Cu interfaces, although the variation within each type of interface stoichiometry is also substantial. This indicates that the SBH depends on both the interface stoichiometry and the configuration, in contradiction with the conventional models, which can be explained by the different interface dipole associated with the charge transfer and configuration of each interface.

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Section: Theoretical Methods and Supercell Modelmentioning

confidence: 99%

Influence of Interface Structure on Schottky Barrier Heights of α-Al2O3(0001)/Ni(111) interfaces: A First-Principles Study

2006

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“…A number of theoretical studies were performed for a single Cu atom and Cu cluster adhesion on the MgO(001) surface, most of them based on the embedded and finite cluster model [4][5][6][7][8] which faces well known problems with boundary conditions. There also exist simulations of Cu clusters on a periodic MgO(001) slab in the framework of the Car-Parinello approach [9] and plane-wave LDA periodic slab calculations on multilayer Cu/MgO interfaces where the Cu in-plane lattice constant is stretched to that of MgO [10]. Analysis of numerous Cu/MgO interface calculations systemized by Pacchioni et al [6] shows a wide range of obtained adhesion energies (0.2-1.5 eV) and interfacial distances (1.85-2.15 Å).…”

Section: Introductionmentioning

confidence: 99%

Adhesion trends and growth mode of ultra-thin copper films on MgO

Zhukovskii¹,

Kotomin²,

Fuks³

et al. 2004

J. Phys.: Condens. Matter

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Ab initio simulations are performed for Cu atoms adsorbed on the perfect MgO(001) substrate, with an ordered metal coverage varied from 1 4 monolayer (ML), i.e. almost single atoms, up to 1 ML. A strong dependence of the adhesion energy and the sub-monolayer film distance from the substrate on the surface coverage and adsorbate positions (Mg 2+ or O 2− ) is discussed. The nature of interfacial bonding at all coverages is physisorption. When increasing Cu atomic fraction, a decrease of the substrate-induced polarization of adatoms accompanied by an increase of both in-plane metallic bonding and the interfacial distance has been found. Combining results of ab initio calculations with thermodynamic theory (taking into account the lattice mismatch), we show that the metal cluster formation becomes the predominant growth mode even at low Cu coverages, in agreement with experiment.

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“…The relative stability of these interfaces is related to the bonding established across the interface. Strong evidence comes from ab initio calculations on adhesive energy and charge transfer for MgO/Cu hetero-interfaces (corresponding to parallel topotaxy between MgO and Cu), where two types of {111} polar interface (Oand Mg-terminated oxide) and two types of {100} non-polar interface (with either O or Mg directly atop of Cu) were considered [38]. The Cu in-plane lattice constant was stretched to match that of MgO, giving a coherent interface (and these calculations do not allow any insight into the role of strain).…”

Section: Discussionmentioning

confidence: 99%

Influence of misfit and interfacial binding energy on the shape of the oxide precipitates in metals

Kooi

Hosson

2000

Acta Materialia

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Influence of misfit and interfacial binding energy on the shape of the oxide precipitates in metals; Interfaces between Mn3O4 precipitates and Pd studied with HRTEM Kooi, B.J.; de Hosson, J.T.M. Take-down policy If you believe that this document breaches copyright please contact us providing details, and we will remove access to the work immediately and investigate your claim.Downloaded from the University of Groningen/UMCG research database (Pure): http://www.rug.nl/research/portal. For technical reasons the number of authors shown on this cover page is limited to 10 maximum. (1) the anisotropy in interface energy for oxide precipitates in a metal matrix is substantial due to the ionic nature of the oxide, giving well-defined shapes associated with the Wulff construction; (2) the influence of misfit energy on the precipitate shape as bounded by semi-coherent interfaces is important only if sufficient anisotropy in mismatch is present and if the matrix is sufficiently stiff; and (3) the stronger coupling strength due to electronic binding effects across the interface in Pd compared with Ag is responsible for formation of the dislocation network structures at larger misfit.

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Adhesive energy and charge transfer for MgO/Cu heterophase interfaces

Cited by 94 publications

References 24 publications

Influence of Interface Structure on Schottky Barrier Heights of α-Al<SUB>2</SUB>O<SUB>3</SUB>(0001)/Ni(111) interfaces: A First-Principles Study

Influence of Interface Structure on Schottky Barrier Heights of α-Al<SUB>2</SUB>O<SUB>3</SUB>(0001)/Ni(111) interfaces: A First-Principles Study

Adhesion trends and growth mode of ultra-thin copper films on MgO

Influence of misfit and interfacial binding energy on the shape of the oxide precipitates in metals

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Adhesive energy and charge transfer for MgO/Cu heterophase interfaces

Cited by 94 publications

References 24 publications

Influence of Interface Structure on Schottky Barrier Heights of &alpha;-Al<SUB>2</SUB>O<SUB>3</SUB>(0001)/Ni(111) interfaces: A First-Principles Study

Influence of Interface Structure on Schottky Barrier Heights of &alpha;-Al<SUB>2</SUB>O<SUB>3</SUB>(0001)/Ni(111) interfaces: A First-Principles Study

Adhesion trends and growth mode of ultra-thin copper films on MgO

Influence of misfit and interfacial binding energy on the shape of the oxide precipitates in metals

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Influence of Interface Structure on Schottky Barrier Heights of α-Al<SUB>2</SUB>O<SUB>3</SUB>(0001)/Ni(111) interfaces: A First-Principles Study

Influence of Interface Structure on Schottky Barrier Heights of α-Al<SUB>2</SUB>O<SUB>3</SUB>(0001)/Ni(111) interfaces: A First-Principles Study