For ordinary one-phonon infrared optical absorption, both an energy and a momentum selection rule must hold. The optical photon has negligible crystal momentum on the scale of the Brillouin zone, so crystal momentum conservation selects modulo a genuine reciprocal lattice vector. In addition, the mode must change the macroscopic electric polarization, with a component along the incident polarization of an electromagnetic wave.
In terms of atomic displacements and Born effective charge tensors , the relevant derivative is proportional to per primitive unit cell. Thus an optical phonon at is not automatically infrared active: its dipole contributions may cancel. Disorder-assisted and multiphonon processes relax these simple first-order selection rules.
The periodic boundary condition requires , so there are exactly independent wavevectors in a Brillouin zone:The inverse discrete Fourier transform, with the sign convention of the paper, isFourier orthogonality gives the tight binding dispersion relation . For the interaction, first use the canonical anticommutation relations at distinct sites to write . Summing its discrete Fourier transform over enforces crystal momentum conservation, givingEvery wavevector is reduced modulo . The phase comes from the displacement of the second site by one lattice spacing. Equivalently replace by : exchanging the two incoming and the two outgoing fermions changes to with two cancelling fermionic signs. Thus the usual interaction vertex is accompanied by the factor .