 | Acta Crystallographica Section B Acta Crystallographica Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS |
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![[Figure 2]](wh5010fig2mag.jpg)
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Figure 2
ELF for the fcc structure of Ca. (a) Unit cell at ambient conditions (a = 5.521 Å) showing the charge concentration at the atomic sites. (b) Computed ELF for an fcc-Ca unit cell having the same dimension as the rocksalt CaO phase (a = 4.829 Å). Note the formation of a charge concentration at the oxygen positions. The three-dimensional ELF plots have been generated with the help of the XcrySDen molecular structure visualization program (Kokalj, 2003  ), using an isovalue of 0.8 and applying the tricubic spline interpolation with a degree of three. Blue spheres represent Ca atoms. |
![[Figure 2]](wh5010fig2.jpg)
| STRUCTURAL SCIENCE CRYSTAL ENGINEERING MATERIALS |
ISSN: 2052-5206
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