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Tight-Binding Chain

The tight-binding chain is the one-dimensional lattice model in which a particle hops between neighboring localized orbitals, producing a cosine energy band.

Choose one localized orbital per unit cell on a chain with lattice spacing aa. The model is a minimal single-band description of band formation from hopping between neighboring sites. It is the many-site continuation of the Tight-Binding Dimer. The Tight-Binding Chain dossier supplies the convention-complete record and validation targets; the full derivation and boundary comparison live in Tight-Binding Model.

The model can be used in a one-particle Hilbert space or in a many-particle Fock space. The Hamiltonian form is the same, but filling, statistics, and interactions require extra specification.

For a chain with NN sites and periodic boundary conditions,

H=ϵ0∑j=1Ncj†cj−t∑j=1N(cj+1†cj+cj†cj+1),H = \epsilon_0\sum_{j=1}^N c_j^\dagger c_j - t\sum_{j=1}^N \left( c_{j+1}^\dagger c_j + c_j^\dagger c_{j+1} \right),

with cN+1=c1c_{N+1}=c_1. The hopping tt is taken real in this convention.

The Fourier modes are

cj=1N∑keikjack,k=2πmNa.c_j = \frac{1}{\sqrt N} \sum_k e^{ikja}c_k, \qquad k=\frac{2\pi m}{Na}.

The band dispersion is

E(k)=ϵ0−2tcos⁡(ka),−πa<k≤πa.E(k) = \epsilon_0-2t\cos(ka), \qquad -\frac{\pi}{a}<k\le\frac{\pi}{a}.
SymbolMeaning
aalattice spacing
NNnumber of sites
ϵ0\epsilon_0onsite energy
ttnearest-neighbor hopping amplitude
kkcrystal momentum in the first Brillouin zone

The chain shows how local hopping turns a set of localized orbitals into a band. The same hopping amplitude controls bandwidth, group velocity, and curvature near the band extrema:

W=4∣t∣.W=4\lvert t\rvert.

Near a band minimum, the dispersion can be approximated by an effective mass. At the band edges in one dimension, the density of states has characteristic singular behavior after the continuum limit.

  • Forgetting to specify open or periodic boundary conditions.
  • Treating the site basis as the energy eigenbasis when t≠0t\ne0.
  • Mixing sign conventions for the hopping without tracking the resulting band minimum.
  • Calling the one-particle chain a metal or insulator before specifying filling and statistics.
  • Applying the nearest-neighbor cosine band where longer-range hopping is important.

For t>0t>0, where is the bottom of the nearest-neighbor band?

Solution

The dispersion is E(k)=ϵ0−2tcos⁡(ka)E(k)=\epsilon_0-2t\cos(ka). For t>0t>0, this is minimized when cos⁡(ka)=1\cos(ka)=1, so the band bottom is at k=0k=0 with energy ϵ0−2t\epsilon_0-2t.

  • N. W. Ashcroft and N. D. Mermin, Solid State Physics, Holt, Rinehart and Winston, 1976.
  • C. Kittel, Introduction to Solid State Physics, 8th ed., Wiley, 2005.
  • S. H. Simon, The Oxford Solid State Basics, Oxford University Press, 2013.