C. Bellin et al., Electron momentum density distribution in cobalt disilicide: Analysis by the maximum entropy method, Z PHYS CHEM, 215, 2001, pp. 1367-1387
Citations number
32
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
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 elect
ron momentum density (EMD) distribution - 3D map - in COSi2 (experimental d
ata from ESRF) mainly by the Maximum Entropy Method (MEM). Detailed compari
son of the results obtained for a 3-dimensional electron momentum density r
econstruction by means of MEM and the Fourier Transformations (FT) is carri
ed out for CoSi2, and compared with the theoretical 3D-map. It is shown tha
t both methods of analysis deliver essentially similar results. For the fir
st time, the MEM was applied with theoretical distribution taken as a prior
, and with the experimental momentum resolution built into the reconstructi
on procedure. Therefore the experimental Compton profiles needed no deconvo
lution prior to the reconstruction. Also the error maps of the reconstructe
d EMD are estimated for the first time and it is shown that the statistical
errors are smaller than systematical uncertainties. In order to explain ob
served differences between experimental data and theory, more theoretical w
ork has to be done.