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Journal of Materials Science: Materials Theory
Fig. 10 | Materials Theory

Fig. 10

From: A Filon-like integration strategy for calculating exact exchange in periodic boundary conditions: a plane-wave DFT implementation

Fig. 10

Illustration of the annite structure, which consists of alternating layers of...Fe-(Si,Al)-K-(Si,Al)-Fe-....polyhedra. (Top left) Polyhedra structure (brown- Fe octahedra, purple K - octahedra, blue - Si tetrahedra, light blue - Al tetrahedra) of the annite crystal. (Bottom left) The spin down density from an unrestricted Hartree-Fock calculation of the anntite supercell (K4Fe12Si12Al4O48H8) with one-electron removed from the unit cell. When exact exchange is included in the calculations, the missing electron localizes on a single Fe atom as shown. (Top right and Bottom Right) Top and side view of the annite supercell. The yellow octahedra shows the location of a trans-Fe and the blue octahedra show locations for the cis-Fe

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