Both models respect Bloch's theorem and describe electrons in a periodic lattice, but they start from different useful limits.
In the nearly-free electron model, start with extended plane waves and free-electron energies . A weak periodic potential has Fourier coefficients at reciprocal lattice vectors and couples to . Away from degeneracies its corrections are small. Near a Bragg scattering, retain the two resonant plane waves and diagonalize
The resulting eigenvalues are
At the crossing the gap is . The two standing-wave combinations place electronic density differently relative to the periodic potential and therefore acquire different energies. Folding the many free parabolas into the first Brillouin zone produces the repeated band labels; the nonzero potential opens avoided crossings between coupled states. A Fourier component forbidden by symmetry need not open its corresponding first-order gap.
In the tight-binding model, instead start with localized orbitals on well-separated atoms or sites, with discrete on-site energies. Their overlap permits tunneling represented by hopping integrals. Bloch sums of these orbitals diagonalize the lattice translation symmetry. For one orthonormal orbital per site in a one-dimensional nearest-neighbor chain,
The many initially degenerate copies of one atomic orbital broaden into a band. Other atomic orbitals or multiple sites per primitive cell produce additional bands; their hybridization creates bonding and antibonding combinations and may open gaps. For two orbitals per cell, one illustrative Hamiltonian is
with eigenvalues . This shows explicitly how two bands arise from the two cell degrees of freedom, even when the isolated sites have equal on-site energies.
Figure 1.
Original nearly-free-electron and two-orbital tight-binding band examples
. Details.
For each orbital degree of freedom per primitive cell there is one band per spin; band filling and the presence of a gap at the Fermi level determine metallic or insulating behavior. The nearly-free limit emphasizes weak Bragg scattering of extended states, while tight binding emphasizes hopping between localized states. They are complementary approximations to electronic band structure, rather than two incompatible explanations of why periodic solids have bands.
In the nearly-free electron model, a weak periodic potential has Fourier components that couple plane waves at and . Far from a degeneracy their admixture gives small perturbative energy shifts. At a Bragg plane, however,
so degenerate perturbation theory is required. In one dimension the first such crossing is at , the boundary of the first Brillouin zone.
Within the degenerate pair the eigenvalues are . Thus
The eigenstates are standing-wave combinations of counterpropagating waves. Their charge densities sit differently relative to the ionic potential, giving different potential energies and removing the free-electron degeneracy. The resulting avoided crossing produces continuous allowed energy bands separated by a forbidden interval. A Fourier component or symmetry-allowed coupling is needed: geometry alone does not require every possible gap to be nonzero.
Reciprocal lattice vector 2026-10-20
A reciprocal lattice vector has the displayed property for every direct lattice vector . Thus . Fourier components of a lattice-periodic potential carry these wavevectors and couple plane-wave electronic states whose momenta differ by . This is the origin of the Bragg-plane mixing in a nearly-free electron model.
The equation requiring a homogeneous matrix system for an eigenvector to have a nonzero solution. In an orthonormal basis, requires . For a nonorthonormal basis with overlap matrix , it becomes , a generalized eigenvalue problem. The nearly-free electron model uses this condition on a resonant plane wave subspace.