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PhyslibAlpha.ProbabilisticTheory.LocalNet.Bloch

Bloch's theorem

A translation-invariant linear map on a unit-cell sector reduces to a map at each crystal momentum.

i. Overview

In a crystal the laws of motion are invariant under translations of the lattice. Bloch showed that the stationary states can then be labelled by a crystal momentum `k`, and that within one momentum the problem reduces to the finitely many degrees of freedom of a unit cell. Here is the statement in an algebraic form that needs no Hilbert space and no finiteness.

Let the lattice translations form an abelian group `Λ`, let `M` describe the degrees of freedom of one unit cell (orbitals, spin components), and suppose the translation-invariant part of the system is the configurations of unit cells over the lattice, `Λ →₀ M`, with translation acting by moving configurations. This is a `UnitCellStructure`. The crystal momentum `k` is a character `χ` of `Λ`, `χ n = exp (i k n)` for a chain, and the *Fourier transform* `ev χ` of a configuration `ψ` is `∑ m, χ m • ψ m`. Then:

* a linear map commuting with translations acts on Fourier evaluations through a map on the unit cell, its *Bloch map* `D(k)`: `ev χ (D ψ) = D(k) (ev χ ψ)`; * the Bloch matrix of a composite evolution is the product of the Bloch matrices; * for hopping dynamics with amplitudes `t n` to the cell displaced by `n`, the Bloch matrix is `H(k) = ∑ n, exp (i k n) t n`, the Fourier transform of the hopping amplitudes.

The unit-cell identification must be supplied for a translation-invariant sector of the represented net. The whole observable space need not have this form. A real sector can be complexified to use complex characters. A finite-dimensional cell makes the Bloch map a matrix; identifying it as a band Hamiltonian requires a Hamiltonian and its additional structure. No band energies or spectral decomposition are proved here.

ii. Key results

  • `CovariantNetRepresentation.complexLinearAction` : translations on the complexified system.
  • `blochMatrix` : the Bloch map of a translation-invariant linear map.
  • `ev_symm_apply` : Bloch's theorem, the evolution in a momentum sector is `H(k)`.
  • `blochMatrix_comp` : the Bloch map of a composite linear map is the product.
  • `blochMatrix_hopping` : `H(k)` for hopping dynamics is the Fourier transform of the hoppings.
  • `UnitCellStructure.complexify` : passing to complex momenta.

iii. Table of contents

  • A. Complexification
  • B. Unit-cell structure and Bloch matrices
  • C. Hopping dynamics
  • D. Complex characters
  • E. Grouping sites into unit cells

iv. References

* F. Bloch, Über die Quantenmechanik der Elektronen in Kristallgittern, Z. Phys. 52 (1929). * N. Ashcroft & N. D. Mermin, Solid State Physics, Chapters 4 and 8.

A. Complexification

B. Unit-cell structure and Bloch matrices

C. Hopping dynamics

D. Complex characters

E. Grouping sites into unit cells

17 declarations

definition

Complexified linear representation of the symmetry group GG

For a covariant representation ρ\rho of a group GG acting on a real vector space BB, the **complex linear action** is the group representation πC:G→EndC(C⊗RB)\pi_{\mathbb{C}} : G \to \text{End}_{\mathbb{C}}(\mathbb{C} \otimes_{\mathbb{R}} B) that maps each group element g∈Gg \in G to the complex linear endomorphism obtained by the base change of the real linear action ρ.linearAction(g)\rho.\text{linearAction}(g). Effectively, this extends the real-linear symmetry transformations of the system to the complexified space C⊗RB\mathbb{C} \otimes_{\mathbb{R}} B.

theorem

GG-Equivariance of the Complexified Channel DCD_{\mathbb{C}}

Let BB be a real state space (an order unit space) and ρ\rho be a covariant representation of a symmetry group GG on BB. Let D:B→BD: B \to B be a channel. If DD commutes with the symmetry representation (i.e., D(β(g)b)=β(g)(D(b))D(\beta(g)b) = \beta(g)(D(b)) for all g∈Gg \in G and b∈Bb \in B), then the complexified linear map DC:C⊗RB→C⊗RBD_{\mathbb{C}} : \mathbb{C} \otimes_{\mathbb{R}} B \to \mathbb{C} \otimes_{\mathbb{R}} B (obtained by the base change of DD to C\mathbb{C}) is equivariant with respect to the complexified linear action πC\pi_{\mathbb{C}} of GG on the complexified space C⊗RB\mathbb{C} \otimes_{\mathbb{R}} B. That is, for all g∈Gg \in G: DC∘πC(g)=πC(g)∘DC D_{\mathbb{C}} \circ \pi_{\mathbb{C}}(g) = \pi_{\mathbb{C}}(g) \circ D_{\mathbb{C}}

definition

Representation of a linear map DD on the lattice configuration space (Λ→0M)(\Lambda \to_0 M)

Given a unit-cell structure on a vector space VV over a field KK that defines an isomorphism Φ:(Λ→0M)≅V\Phi : (\Lambda \to_0 M) \cong V between the space of lattice configurations and VV, this function maps a linear operator D:V→VD : V \to V to its representation on the configuration space (Λ→0M)(\Lambda \to_0 M). Here, (Λ→0M)(\Lambda \to_0 M) denotes the space of finitely supported functions from the lattice Λ\Lambda to the unit-cell degrees of freedom MM. The resulting operator is defined by the conjugation Φ−1∘D∘Φ\Phi^{-1} \circ D \circ \Phi.

theorem

The Unit-Cell Identification Map Φ−1\Phi^{-1} is Translation-Equivariant

Let VV be a vector space over a field KK representing a system with lattice translations given by an abelian group Λ\Lambda. Let UU be a unit-cell structure that identifies VV with the configuration space Λ→0M\Lambda \to_0 M (finitely supported maps from the lattice to the unit-cell degrees of freedom MM) via a linear isomorphism Φ:(Λ→0M)≅V\Phi : (\Lambda \to_0 M) \cong V. For any lattice translation a∈Λa \in \Lambda and any state v∈Vv \in V, the inverse identification map Φ−1\Phi^{-1} commutes with the translation action: Φ−1(βav)=Ta(Φ−1v)\Phi^{-1}(\beta_a v) = T_a (\Phi^{-1} v) where βa\beta_a is the translation action on VV and TaT_a is the standard translation operator on the configuration space Λ→0M\Lambda \to_0 M.

theorem

Translation-invariance of DD implies translation-equivariance of U.conj(D)U.\text{conj}(D)

Let VV be a vector space over a field KK with a translation action β\beta of an abelian group (lattice) Λ\Lambda. Let UU be a unit-cell structure that identifies VV with the configuration space Λ→0M\Lambda \to_0 M (the space of finitely supported functions from the lattice to the unit-cell degrees of freedom MM) via a linear isomorphism Φ:(Λ→0M)≅V\Phi: (\Lambda \to_0 M) \cong V. If a linear operator D:V→VD: V \to V is translation-invariant (i.e., it is equivariant with respect to the action β\beta), then its representation on the configuration space, U.conj(D)=Φ−1∘D∘ΦU.\text{conj}(D) = \Phi^{-1} \circ D \circ \Phi, is equivariant with respect to the standard translation action on Λ→0M\Lambda \to_0 M.

definition

Bloch matrix of D D at momentum χ \chi

Let V V be a vector space over a field K K with a unit-cell structure U U that identifies V V with the space of lattice configurations Λ→0M \Lambda \to_0 M , where Λ \Lambda is an abelian group of translations and M M represents the degrees of freedom within a unit cell. Given a linear operator D:V→V D: V \to V and a crystal momentum (character) χ:Λ→K \chi: \Lambda \to K , the **Bloch matrix** of D D at χ \chi is the linear map M→M M \to M defined as the symbol of the conjugated operator Φ−1∘D∘Φ \Phi^{-1} \circ D \circ \Phi at χ \chi . For a translation-invariant operator, this matrix describes its action on the unit-cell degrees of freedom within the momentum sector χ \chi .

theorem

Bloch's Theorem: evχ(Dv)=D(χ)evχ(v)\text{ev}_\chi(D v) = D(\chi) \text{ev}_\chi(v)

Let VV be a vector space over a field KK with a unit-cell structure UU that identifies VV with the space of lattice configurations Λ→0M\Lambda \to_0 M via a linear isomorphism Φ:(Λ→0M)≅V\Phi: (\Lambda \to_0 M) \cong V, where Λ\Lambda is an abelian group of translations and MM represents the degrees of freedom within a unit cell. Let D:V→VD: V \to V be a linear operator that is translation-invariant (i.e., equivariant with respect to the lattice translation action β\beta on VV). For any crystal momentum (character) χ:Λ→K\chi: \Lambda \to K and any vector v∈Vv \in V, the Fourier evaluation evχ\text{ev}_\chi (which maps a configuration ψ∈Λ→0M\psi \in \Lambda \to_0 M to ∑n∈Λχ(n)⋅ψ(n)\sum_{n \in \Lambda} \chi(n) \cdot \psi(n)) satisfies the relation: evχ(Φ−1(Dv))=D(χ)(evχ(Φ−1v))\text{ev}_\chi(\Phi^{-1}(D v)) = D(\chi)(\text{ev}_\chi(\Phi^{-1} v)) where D(χ)D(\chi) is the Bloch matrix of DD at momentum χ\chi. In other words, for a translation-invariant system, the Fourier evaluation intertwines the action of the operator DD with its corresponding Bloch matrix in the momentum sector.

theorem

blochMatrix(χ,D1∘D2)=blochMatrix(χ,D1)∘blochMatrix(χ,D2)\text{blochMatrix}(\chi, D_1 \circ D_2) = \text{blochMatrix}(\chi, D_1) \circ \text{blochMatrix}(\chi, D_2)

Let VV be a vector space over a field KK equipped with a unit-cell structure UU that identifies VV with the space of lattice configurations Λ→0M\Lambda \to_0 M, where Λ\Lambda is an abelian group of translations and MM represents the degrees of freedom within a unit cell. For any linear operators D1,D2:V→VD_1, D_2: V \to V and any crystal momentum (additive character) χ:Λ→K\chi: \Lambda \to K, if D1D_1 is translation-invariant (equivariant with respect to the lattice translation action β\beta), then the Bloch matrix of the composition D1∘D2D_1 \circ D_2 at momentum χ\chi is the composition of their individual Bloch matrices: blochMatrixU(χ,D1∘D2)=blochMatrixU(χ,D1)∘blochMatrixU(χ,D2)\text{blochMatrix}_U(\chi, D_1 \circ D_2) = \text{blochMatrix}_U(\chi, D_1) \circ \text{blochMatrix}_U(\chi, D_2)

definition

Hopping operator V→VV \to V for amplitudes HH

Given a unit-cell structure UU that identifies a vector space VV with the space of lattice configurations Λ→0M\Lambda \to_0 M via an isomorphism Φ\Phi, this definition constructs a linear operator on VV for a given collection of hopping amplitudes HH. Here HH is a finitely supported map where Hn∈EndK(M)H_n \in \text{End}_K(M) represents the hopping amplitude to a unit cell displaced by the lattice vector n∈Λn \in \Lambda. The resulting operator on VV is defined by transporting the translation-invariant hopping dynamics from the configuration space to VV using Φ\Phi.

theorem

The Hopping Operator is Translation-Invariant

Let VV be a vector space over a field KK equipped with a unit-cell structure UU relative to a lattice Λ\Lambda and a unit-cell space MM. For any collection of finitely supported hopping amplitudes H:Λ→0EndK(M)H: \Lambda \to_0 \text{End}_K(M), the resulting hopping operator U.hopping H:V→VU.\text{hopping } H: V \to V is equivariant with respect to the lattice translation action β\beta on VV.

theorem

The Bloch Matrix of a Hopping Operator is ∑nχ(n)Hn\sum_{n} \chi(n) H_n

Let VV be a vector space with a unit-cell structure UU over a lattice Λ\Lambda and a unit-cell space MM. For any finitely supported collection of hopping amplitudes H:Λ→EndK(M)H: \Lambda \to \text{End}_K(M) and its associated hopping operator H\mathcal{H} on VV, the Bloch matrix of H\mathcal{H} at a crystal momentum (represented by the character χ:Λ→K\chi: \Lambda \to K) is given by the Fourier transform of the hopping amplitudes: blochMatrix(U,χ,H)=∑n∈Λχ(n)Hn\text{blochMatrix}(U, \chi, \mathcal{H}) = \sum_{n \in \Lambda} \chi(n) H_n where HnH_n is the hopping matrix to a cell displaced by the lattice vector nn.

definition

Complexified action of Λ\Lambda on C⊗RV\mathbb{C} \otimes_{\mathbb{R}} V

Given a group Λ\Lambda (representing lattice translations) and a real vector space VV, let β:Λ→EndR(V)\beta: \Lambda \to \text{End}_{\mathbb{R}}(V) be a representation of Λ\Lambda on VV. The complexified action is the representation of Λ\Lambda on the complexified vector space C⊗RV\mathbb{C} \otimes_{\mathbb{R}} V where each element a∈Λa \in \Lambda acts as the complexification (base change) of the linear map β(a)\beta(a).

theorem

The complexification of an equivariant linear map is equivariant

Let VV be a real vector space and Λ\Lambda be a group with a representation β:Λ→EndR(V)\beta: \Lambda \to \text{End}_{\mathbb{R}}(V). If D:V→VD: V \to V is an R\mathbb{R}-linear map that is equivariant with respect to β\beta (i.e., it commutes with the action of Λ\Lambda such that D∘β(g)=β(g)∘DD \circ \beta(g) = \beta(g) \circ D for all g∈Λg \in \Lambda), then its complexification DC:C⊗RV→C⊗RVD_{\mathbb{C}}: \mathbb{C} \otimes_{\mathbb{R}} V \to \mathbb{C} \otimes_{\mathbb{R}} V is equivariant with respect to the complexified action βC\beta_{\mathbb{C}} of Λ\Lambda on the complexified vector space C⊗RV\mathbb{C} \otimes_{\mathbb{R}} V.

definition

Complexification of a unit-cell structure UU from R\mathbb{R} to C\mathbb{C}

Given a unit-cell structure UU over the real numbers R\mathbb{R} for a representation β\beta of a lattice group Λ\Lambda on a real vector space VV, the `complexify` function constructs a corresponding unit-cell structure over the complex numbers C\mathbb{C}. This structure identifies the complexified vector space C⊗RV\mathbb{C} \otimes_{\mathbb{R}} V with the space of configurations Λ→0MC\Lambda \to_0 M_{\mathbb{C}}, where MC=C⊗RMM_{\mathbb{C}} = \mathbb{C} \otimes_{\mathbb{R}} M represents the complexified degrees of freedom within a unit cell. This identification is equivariant with respect to the complexified translation action of Λ\Lambda on C⊗RV\mathbb{C} \otimes_{\mathbb{R}} V.

definition

Lattice translation homomorphism a↦(a,0)a \mapsto (a, 0) into the cell-site space Λ×B\Lambda \times B

Let Λ\Lambda be a group representing lattice translations and BB be a group representing internal site indices within a unit cell. The group homomorphism `cellTranslations` maps a translation element a∈Λa \in \Lambda to the pair (a,0)∈Λ×B(a, 0) \in \Lambda \times B, where 00 is the identity element of BB. This map formalizes the notion that a translation by a lattice vector aa shifts the unit cell position but leaves the internal site label within the cell unchanged.

theorem

Uncurrying Intertwines Lattice and Site Translations

Let Λ\Lambda be an abelian group representing lattice translations, BB be a set of internal site indices within a unit cell, and MM be a module representing the degrees of freedom at each site. Let ψ:Λ→(B→0M)\psi : \Lambda \to (B \to_0 M) be a configuration where each lattice point n∈Λn \in \Lambda is mapped to a local configuration of sites BB. For any translation a∈Λa \in \Lambda, let τa\tau_a denote the translation operator acting on the lattice. The "uncurry" operation uncurry(ψ):(Λ×B)→M\text{uncurry}(\psi) : (\Lambda \times B) \to M maps a pair (n,b)(n, b) to the value ψ(n)(b)\psi(n)(b). The theorem states that uncurrying a translated configuration is equivalent to translating the uncurried configuration by the lattice vector (a,0)∈Λ×B(a, 0) \in \Lambda \times B: uncurry(τaψ)=τ(a,0)(uncurry ψ)\text{uncurry}(\tau_a \psi) = \tau_{(a, 0)} (\text{uncurry } \psi) where the translation on the right-hand side is defined by the lattice translation homomorphism a↦(a,0)a \mapsto (a, 0).

definition

Regrouping internal sites BB into a unit-cell structure over Λ\Lambda

Given a unit-cell structure UU representing a system on a product lattice Λ×B\Lambda \times B with local degrees of freedom MM (where Λ\Lambda represents the lattice translations and BB the internal site indices), this definition constructs a "regrouped" unit-cell structure over the lattice Λ\Lambda. In this new structure, the local degrees of freedom of a single unit cell are given by B→0MB \to_0 M, the space of all configurations across the internal sites BB. The isomorphism Φ\Phi for the regrouped structure maps a configuration ψ:Λ→(B→0M)\psi: \Lambda \to (B \to_0 M) to the state space VV by first uncurrying it to a configuration on the product space Λ×B\Lambda \times B and then applying the isomorphism from the original structure UU. The translation action for an element a∈Λa \in \Lambda in this new structure is defined by the original representation β\beta evaluated at the lattice translation (a,0)(a, 0).