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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, 2003BB13), using an isovalue of 0.8 and applying the tricubic spline interpolation with a degree of three. Blue spheres represent Ca atoms.

ISSN: 2052-5206
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