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Ch. Bellin, L. Dobrzynski, H. Kouba, G. Loupias, T. Buslaps, V. Honkimäki
Electron Momentum Density Distribution in Cobalt Disilicide: Analysis by the Maximum Entropy Method
New cobalt disilicide high resolution Compton scattering measurements have been performed at ESRF (European Synchrotron radiation facility) in France. In a first step, experimental results are compared with calculated results, obtained from a self consistent linear muffin tin orbitals band structure calculations. The second step consists in studying three dimensional electron momentum density (EMD) distribution – 3D map – in CoSi2 (experimental data from ESRF) mainly by the Maximum Entropy Method (MEM). Detailed comparison of the results obtained for a 3-dimensional electron momentum density reconstruction by means of MEM and the Fourier Transformations (FT) is carried out for CoSi2, and compared with the theoretical 3D-map. It is shown that both methods of analysis deliver essentially similar results. For the first time, the MEM was applied with theoretical distribution taken as a prior, and with the experimental momentum resolution built into the reconstruction procedure. Therefore the experimental Compton profiles needed no deconvolution prior to the reconstruction. Also the error maps of the reconstructed EMD are estimated for the first time and it is shown that the statistical errors are smaller than systematical uncertainties. In order to explain observed differences between experimental data and theory, more theoretical work has to be done.
Zeitschrift für Physikalische Chemie, Oldenbourg Wissenschaftsverlag
Print ISSN: 0942-9352
Volume: 215, 11/2001
Pages: 1367