| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 9781716 | Journal of Physics and Chemistry of Solids | 2005 | 8 Pages |
Abstract
We present valence electron Compton profiles calculated within the density-functional theory using the all-electron full-potential projector augmented-wave method (PAW). Our results for covalent (Si), metallic (Li, Al) and hydrogen-bonded ((H2O)2) systems agree well with experiments and computational results obtained with other band-structure and basis-set schemes. The PAW basis set describes the high-momentum Fourier components of the valence wave functions accurately when compared with other basis set schemes and previous all-electron calculations.
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Authors
I. Makkonen, M. Hakala, M.J. Puska,