ISSN:
1600-5724
Source:
Crystallography Journals Online : IUCR Backfile Archive 1948-2001
Topics:
Chemistry and Pharmacology
,
Geosciences
,
Physics
Notes:
X-ray structure factors and Compton line shape measurements provide complementary information on charge and momentum density, the latter measurement evidencing very much greater sensitivity to the valence electrons. Theoretical calculations of structure factors and Compton line shapes for solids have been sparse and have probable errors in excess of 3%. When these errors are compounded with experimental errors of several per cent the cases for which comparison between theory and experiment is meaningful are presently limited to diamond, silicon, germanium, MgO, LiH, Li, Be, Mg, Al and perhaps a few others. In diamond the 111 and 222 structure factors are in agreement with theory as are the 111 structure factors of LiH and MgO. The experimental momentum densities in Li, Be, Mg, and Al do not agree with conventional band calculations since these are unable at present to account for a significant electron-electron correlation effect.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1107/S0567739469000404
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