On the heat of formation within the density functional formalism

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Abstract
The theory of Hodges and Stott (1972) on the heats of formation within the density functional formalism is extended to include explicitly the change in Wigner-Seitz boundary conditions on the formation of the alloy. The derivation given here leads directly to a surface term in addition to the charge transfer term and the two taken together are shown to be simply the change in the sum of the one-electron band energies.