• Media type: E-Article
  • Title: Calculation of Compton Profiles Using a Multipole Expansion of the Momentum Density
  • Contributor: Blaas, Claudia; Redinger, Josef; Podloucky, Raimund; Jonas
  • imprint: Walter de Gruyter GmbH, 1993
  • Published in: Zeitschrift für Naturforschung A
  • Language: English
  • DOI: 10.1515/zna-1993-1-239
  • ISSN: 1865-7109; 0932-0784
  • Keywords: Physical and Theoretical Chemistry ; General Physics and Astronomy ; Mathematical Physics
  • Origination:
  • Footnote:
  • Description: <jats:title>Abstract</jats:title> <jats:p> A practical method for the calculation of Compton profiles for cubic systems with O and O<jats:sub>h</jats:sub> symmetry is presented that is based on a multipole expansion of the electron momentum density (EMD) in terms of cubic harmonics. The central quantities, the expansion coefficients, are deter-mined by a Gaussian-type integration (special directions) over the angular coordinates. From these coefficients the coefficients of an analogous expansion of the Compton profile can be directly calculated, establishing a transparent relationship between the electron momentum density and the Compton profile. This direct relationship offers the possibility of tracing back Compton-profile anisotropics to EMD anisotropics more easily, as demonstrated for MgO and FeAl.</jats:p>
  • Access State: Open Access