New Form for the Coulomb Potential in Complex Crystals. Part I

The Coulomb potential is constructed for a crystal with a basis by the method of the Green's functions approximated by the lattice sum of spherically symmetric electron densities of free atoms. The application of the new method with improved convergence of the lattice series in the Green's function has allowed us to obtain an additional term in the electron part of the potential, which describes attraction and can be considered as a potential of the Coulomb hole. The method was applied to calculate the potentials for carbon in the diamond lattice and for TiC solid solution in the direction of four nearest neighbors. Some typical results are presented to illustrate the capabilities of the method.