Non-spherical contributions to the vacancy formation energy

A linear response formalism is presented which allows the calculation of the non-spherically symmetric (angular momentum index, l ≠ 0) response to a random external charge perturbation when the spherically symmetric response is available. This procedure is applied to the problem of the energy of vacancy formation so that the electron charge depletion in the vicinity of vacancy is taken into account. The non-spherical contribution to the energy formation for the alkali metals is estimated and found to be non-negligible.