Convergence of lattice sums and Madelung’s constant

Abstract

The lattice sums involved in the definition of Madelung’s constant of an NaCl-type crystal lattice in two or three dimensions are investigated. The fundamental mathematical questions of convergence and uniqueness of the sum of these, not absolutely convergent, series are considered. It is shown that some of the simplest direct sum methods converge and some do not converge. In particular, the very common method of expressing Madelung’s constant by a series obtained from expanding spheres does not converge. The concept of analytic continuation of a complex function to provide a basis for an unambiguous mathematical definition of Madelung’s constant is introduced. By these means, the simple intuitive direct sum methods and the powerful integral transformation methods, which are based on theta function identities and the Mellin transform, are brought together. A brief analysis of a hexagonal lattice is also given.