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Structure of the -quartz unit cell, with and being the lattice constants. White and black spheres represent O and Si atoms, respectively. Si atoms are at the face center sites of an external cube and O atoms at the simple cubic sites of an internal cube.
Dependence of the total dipole moment density of an isolated slab on the slab thickness.
Lattice constants ( and ) in Å, and internal coordinates of -quartz.
Surface relaxation in various slabs of -quartz. , where is the distance along the direction between Si atoms in the and planes, and is the corresponding distance in bulk -quartz.
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