First-Principles Study of the Structural Stability and Electronic and Elastic Properties of Helium in α-Zirconium
Figure 4
The charge density in a (a) perfect Zr crystal and (b) 54-atom Zr supercell with one Zr atom substituted by a vacancy. The green dotted surfaces are the isosurfaces of e/nm3 and the slices are the contour plots of the charge density of the basal planes crossing the BO and S sites.
