Math 2.0

Statistical mechanics, structure of matter Definition

Electronic band structure

Builds on Bravais latticeBrillouin zoneSchrödinger operatorSelf-adjoint operatorSpectrum of an operator

Definition

Let Λ⊂ℝn\Lambda \subset \R^n be a Bravais lattice with reciprocal lattice Λ∗\Lambda^* and Brillouin zone BB. Let V ⁣:ℝn→ℝV \colon \R^n \to \R be a bounded measurable function with V(x+R)=V(x)V(x + R) = V(x) for all R∈ΛR \in \Lambda. Consider the periodic Schrödinger operator H=−Δ+VH = -\Delta + V on L2(ℝn)L^2(\R^n), in units where ℏ2/2m=1\hbar^2 / 2m = 1. For k∈ℝnk \in \R^n, let H(k)=(−i∇+k)2+VH(k) = (-i\nabla + k)^2 + V act on Λ\Lambda-periodic functions, that is, on L2(ℝn/Λ)L^2(\R^n / \Lambda). Each H(k)H(k) is self-adjoint with compact resolvent, so its spectrum is a sequence of eigenvalues E1(k)≤E2(k)≤⋯E_1(k) \le E_2(k) \le \cdots, repeated with multiplicity and tending to +∞+\infty. The functions Em ⁣:B→ℝE_m \colon B \to \R, m≥1m \ge 1, are the band functions, and together they form the band structure of HH.

Remarks

If uu is an eigenfunction of H(k)H(k), then ψ(x)=eik⋅xu(x)\psi(x) = e^{i k \cdot x} u(x) solves Hψ=EψH\psi = E\psi and satisfies ψ(x+R)=eik⋅Rψ(x)\psi(x + R) = e^{ik \cdot R} \psi(x); this is Bloch's theorem. Each EmE_m is continuous and Λ∗\Lambda^*-periodic, since H(k+G)H(k + G) is unitarily equivalent to H(k)H(k) through multiplication by e−iG⋅xe^{-iG \cdot x}. The spectrum of HH is the union of the bands Em(B)E_m(B), which are closed intervals, and the open intervals between them that are not covered are the spectral gaps.

Example: the free electron in dimension 11, with Λ=ℤ\Lambda = \Z and V=0V = 0. Then H(k)=(−i d/dx+k)2H(k) = (-i\, d/dx + k)^2 on L2(ℝ/ℤ)L^2(\R/\Z) has eigenfunctions e2πimxe^{2\pi i m x}, m∈ℤm \in \Z, with eigenvalues (k+2πm)2(k + 2\pi m)^2. Sorting these for k∈[−π,π]k \in [-\pi, \pi] gives the bands [0,π2],[π2,4π2],[4π2,9π2],…[0, \pi^2], [\pi^2, 4\pi^2], [4\pi^2, 9\pi^2], \dots, with no gaps, and their union is [0,∞)[0, \infty).

Non-example: if VV is not periodic, for instance a random potential, the operators H(k)H(k) are not defined, and there is no band structure.

Reading path

To understand this page from the ground up, read these 6 pages in order. The foundations come first.

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Each page uses the pages above it. The colour of the bar on a box shows how strong the evidence is, and the box also gives it as text. The list has the same pages.
  • no evidence level
  1. Bravais lattice concept
  2. Brillouin zone concept
  3. Schrödinger operator concept
  4. Self-adjoint operator concept
  5. Spectrum of an operator concept
  6. Electronic band structure definition

Further reading

  1. Web https://en.wikipedia.org/wiki/Electronic_band_structure
About this page
Tag9SHQBCZX8D
URIm2://9SHQBCZX8D
Kinddefinition
WritingW0 stub
MSC82D20, 81Q10
DefinesElectronic band structure
UsesBravais lattice, Brillouin zone, Schrödinger operator, Self-adjoint operator, Spectrum of an operator
Changed3 November 2026

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