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Effect of electron correlation corrections on phase competition in Ag film on MgO substrate

Fuks, D; Dorfman, S; Zhukovskii, YF; Kotomin, EA; Stoneham, AM; (2002) Effect of electron correlation corrections on phase competition in Ag film on MgO substrate. Computational Materials Science , 24 (1-2) 66 - 71. 10.1016/S0927-0256(02)00165-9. Green open access

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Abstract

The effect of electron correlation corrections in the novel theory predicting the growth mode of a thin metallic film on an insulating substrate has been studied. We discuss the influence of the substrate slab thickness on the energies of formation for several two-dimensional phases, which, in principle, may form in Ag layer on (0 0 1) MgO substrate. We analyze also the sensitivity of the key energy parameter-Fourier transform of the mixing potential (V) over tilde (0) to the choice of correlation functionals. (C) 2002 Elsevier Science B.V. All rights reserved.

Type: Article
Title: Effect of electron correlation corrections on phase competition in Ag film on MgO substrate
Location: STRASBOURG, FRANCE
Open access status: An open access version is available from UCL Discovery
DOI: 10.1016/S0927-0256(02)00165-9
Publisher version: http://dx.doi.org/10.1016/S0927-0256(02)00165-9
Language: English
Additional information: Text made available to UCL Discovery by kind permission of Elsevier B.V., 2012
Keywords: Ab initio calculations, thermodynamics, growth, phase transition, METAL-CERAMIC INTERFACES, MGO(001) SURFACE, CORRELATION-ENERGY, MGO(100) SURFACE, OXIDE SURFACES, HARTREE-FOCK, DENSITY, ATOMS, ADSORPTION, ADHESION
UCL classification: UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > London Centre for Nanotechnology
URI: http://discovery.ucl.ac.uk/id/eprint/53159
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