Electron momentum density distribution in cobalt disilicide: Analysis by the maximum entropy method

Citation
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
ISSN journal
09429352 → ACNP
Volume
215
Year of publication
2001
Part
11
Pages
1367 - 1387
Database
ISI
SICI code
0942-9352(2001)215:<1367:EMDDIC>2.0.ZU;2-1
Abstract
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.