SearchPublisher and Institutes
You are here: Home :: Area NEM :: Chemistry :: Physical chemistry
W. Schülke, C. Sternemann, A. Kaprolat, G. Döring
Ultra-high Resolution Compton Scattering of Li Metal: Evaluation with Respect to the Correlation Corrected Occupation Number Density
Directional Compton profiles of Li metal measured with ultra-high momentum space resolution (0.02 a.u.) were analysed in terms of their reciprocal form factors B(R) at lattice translation vectors R, in order to investigate the influence of electron correlation on the occupation number density. Differences between the B(R) calculated from measured Compton profiles and non-correlation-corrected calculated ones are confronted with corresponding quantities deduced from four different models of a correlated free electron momentum density. This comparison clearly indicates that the origin of the discrepancy between Compton profiles calculated on the basis of the local density approximation and the experiment must be traced back to correlation induced deviations of the occupation number density from its simple uncorrelated form and stresses the great sensitivity of the correlation correction (Lam–Platzman correction) to models of the correlated free electron momentum density. The pressing need of a critical evaluation of the correlation induced changes of the occupation number density of simple metals is emphasized.
Zeitschrift für Physikalische Chemie, Oldenbourg Wissenschaftsverlag
Print ISSN: 0942-9352
Volume: 215, 11/2001
Pages: 1353