A Peierls transition is a lattice distortion coupled to a gap in an initially partly filled quasi-one-dimensional electronic band. A modulation at couples the opposite Fermi points. At half filling with one orbital per atom, it doubles the cell and alternates strong and weak bonds; the dimerized tight-binding chain shows explicitly how the gap opens at the Fermi energy. In the ideal weak-coupling zero-temperature model, the Peierls energy gain has a negative term proportional to , which can outweigh a positive quadratic elastic cost.
Observation should connect electronic and structural evidence: cooling through the transition can reduce conductivity as the gap develops, while diffraction satellites identify the ordering wavevector. A softened phonon near tests the precursor electron-lattice coupling. In inelastic neutron scattering of TTF-TCNQ, measurements from to found an increasing Kohn anomaly near as the transition was approached. Those particular measurements were above the transition, so they probe the precursor dynamics rather than a static low-temperature diffraction pattern.[ref]
A real finite-temperature transition also depends on interchain coupling and fluctuations. The ideal one-dimensional energy argument by itself does not prove finite-temperature long-range order.
A partly filled one-dimensional energy band is especially sensitive to a lattice modulation at . At half filling, , so the Peierls distortion alternates the bond lengths and doubles the primitive unit cell. Mixing states at the Fermi points opens a band gap, lowering the energy of occupied states. In the ideal weak-coupling, zero-temperature chain, the electronic gain behaves as while the elastic cost is proportional to , favouring a small distortion. The dimerized tight-binding chain gives an explicit band calculation.
The structural signature is extra diffraction intensity at the modulation wavevector; optical absorption can detect the gap and transport can detect loss of metallic conduction. A dynamic precursor is a Kohn anomaly, with phonon softening near . Inelastic neutron scattering of TTF-TCNQ, using a deuterated sample over –, found an anomaly near developing below about as the transition was approached. This probes a lattice mode coupled to the electronic instability rather than inferring distortion from resistance alone.[ref]
Away from half filling, the modulation need not simply double the lattice. Finite-temperature ordering in real quasi-one-dimensional solids also involves interchain coupling and fluctuations; the ideal isolated-chain argument alone does not establish a finite-temperature transition.