The calculation of the electrostatic lattice energy of polar crystals by slice-wise summation, with an application to BeO

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Abstract
In the calculation of the electrostatic part of the lattice energy of polar crystals by slice-wise summation, as occurs in the Madelung method, an extra energy term, E corr , is needed. This term is due to a double limit to infinity, one parallel to the slices, the other perpendicular to them. It was found that E corr = – 2 πμ 2 / V , where μ is the dipole moment of the slice and V the unit cell volume. The method is applied to BeO.