Ab initio transmission electron microscopy image simulations of coherent Ag-MgO interfaces

Journal Article · Wed Dec 15 04:00:00 EST 2004 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.70.245427· OSTI ID:20662297

Mogck, S; Kooi, B J; Hosson, J Th.M. de; Finnis, M W ^[1]

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1. Department of Applied Physics, Materials Science Centre and Netherlands Institute of Metals Research, University of Groningen, Nijenborgh 4, 9747 AG Groningen (Netherlands)

Density-functional theory calculations, within the plane-wave-ultrasoft pseudopotential framework, were performed in the <110> projection for MgO and for the coherent (111) Ag-MgO polar interface. First-principles calculations were incorporated in high-resolution transmission electron microscopy (HRTEM) simulations by converting the charge density into electron scattering factors to examine the influence of charge transfer, charge redistribution at the interface, and ionicity on the dynamical electron scattering and on calculated HRTEM images. It is concluded that the ionicity of oxides and the charge redistribution at interfaces play a significant role in HRTEM image simulations. In particular, the calculations show that at oxygen-terminated (111) Ag-MgO interfaces the first oxygen layer at the interface is much brighter than that in calculations with neutral atoms, in agreement with experimental observations.

• OSTI ID: 20662297
• Journal Information: Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Issue: 24 Vol. 70; ISSN 1098-0121
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
CHARGE DENSITY
DENSITY FUNCTIONAL METHOD
INTERFACES
LAYERS
MAGNESIUM OXIDES
SCATTERING
SILVER
SILVER 111
SIMULATION
TRANSMISSION ELECTRON MICROSCOPY