The quantum theory of lattice dynamics. I

Abstract

The dynamics of a crystal is examined on the basis of the adiabatic approximation. In part I we examine the form of the dynamical and anharmonic tensors on the assumption that the effective nuclear potential energy can be represented as a simple two-body interaction. In part II we derive expressions for the electronic contributions on the basis of the Hartree-Fock approximation and show that these electron-nuclear interactions are more complex than a simple two-body interaction. In part III we examine these interactions in more detail and find that the two-body approximation is equivalent to a rigid-ion model and that this approximation becomes exact in the limit q = 0.