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The prediction of metastable impact electronic spectra (MIES): perfect and defective MgO(001) surfaces by state-of-the-art methods

Kantorovich, LN; Shluger, AL; Sushko, PV; Stoneham, AM; (2000) The prediction of metastable impact electronic spectra (MIES): perfect and defective MgO(001) surfaces by state-of-the-art methods. Surface Science , 444 (1-3) 31 - 51. 10.1016/S0039-6028(99)01049-3. Green open access

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Abstract

We re-examine the theory of metastable impact electron spectroscopy (MIES) in its application to insulating surfaces. This suggests a quantitative approach which takes advantage of recent developments in highly efficient many-electron computational techniques. It gives a basis to the interpretation of experimental MIES spectra for perfect and defective surfaces. Our method is based on a static approach to predicting Auger de-excitation (AD) rates of He*(1s2s) projectiles. A key quantity is the surface density of states (DOS) projected on the Is orbital of the He* atom, which is calculated along its trajectory. We use density functional theory within both supercell geometry and embedded cluster models to calculate MIES spectra for the perfect MgO surface and for an MgO surface with different concentrations of adsorbed oxygen atoms. First we calculate the Auger de-excitation rates at various positions of the projectile above the surface. To predict MIES spectra, we integrate over projectile trajectories, with a subsequent weighted averaging with respect to various lateral positions of He* above the MgO surface unit cell. It is important to examine final-state effects for a correct comparison between theory and experiment, especially when there are localised defect states. (C) 2000 Elsevier Science B.V. All rights reserved.

Type: Article
Title: The prediction of metastable impact electronic spectra (MIES): perfect and defective MgO(001) surfaces by state-of-the-art methods
Open access status: An open access version is available from UCL Discovery
DOI: 10.1016/S0039-6028(99)01049-3
Publisher version: http://dx.doi.org/10.1016/S0039-6028(99)01049-3
Language: English
Additional information: Text made available to UCL Discovery by kind permission of Elsevier B.V., 2012
Keywords: Adatoms, atom-solid interactions, Auger ejection, density functional calculations, electron emission, magnesium oxides, metastable induced electron spectroscopy, surface defects, SCANNING TUNNELING MICROSCOPY, TOTAL-ENERGY CALCULATIONS, AUGER NEUTRALIZATION, DIAGRAM TECHNIQUE, MGO(100) SURFACE, METAL-SURFACES, ALKALI-HALIDES, IONIC SURFACES, COLLISIONS, ABINITIO
UCL classification: UCL
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 > Dept of Physics and Astronomy
URI: https://discovery.ucl.ac.uk/id/eprint/81528
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