Past exam of the physics A course of the University of Cambridge / 2021 / Paper 2 / Section C

The crystal has periodic potential $V(x+a)=V(x)$. By Bloch's theorem, an energy eigenstate may be chosen asExpand the periodic factor in a Fourier series:Multiplication by $e^{ikx}$ gives the stated plane-wave expansion. Here $x$ is position, $a$ is the primitive unit cell length, $G_1$ is the primitive reciprocal lattice wavenumber, $n$ runs over every integer, and $C_{k,n}$ are complex numbers specifying the component wave amplitudes. The wavevector $k$ labels the Bloch state modulo $G_1$; $\hslash k$ is its crystal momentum, rather than generally its measured free-space momentum.

The component $e^{i(k+n{G}_1)x}$ is a plane wave of wavevector $k+n{G}_1$. All these components acquire the same phase factor $e^{ika}$ under $x\mapsto x+a$, since $e^{in{G}_{1}a}=1$. Their mixing therefore respects the crystal's translation symmetry. The coefficients and energy eigenvalue follow from the Schrödinger equation; the expression is not a claim that the coefficients are equal or that only finitely many are nonzero. The energy band index is suppressed in the notation, so different energy bands at a common $k$ generally have different coefficient sets.

Choose the Fourier series conventionFor a real potential energy, $V_{-1}=V_1^{\ast }$. The symbol $V(G_1)$ means the Fourier coefficient $V_1$, with units of energy, rather than the pointwise value of $V(x)$ at a position $G_1$.

Retain the two plane waves $|1⟩=L^{-1/2}{e}^{ikx}$ and $|2⟩=L^{-1/2}{e}^{i(k-G_1)x}$ in the nearly-free electron model. Their kinetic energies are ${ϵ}_1={\hslash }^2{k}^2/(2m)$ and ${ϵ}_2={\hslash }^2(k-G_1{)}^2/(2m)$. The matrix representation of a linear map for the Quantum Hamiltonian projected onto this two-dimensional basis isThus $\det (H-EI)=0$ givesSolving this quadratic equation yieldsChoosing the zero of potential energy so that its spatial average is $V_0=0$ reproduces the requested expression. If that average has not been removed, both energy bands are shifted by $V_0$; no band gap, group velocity or effective mass is changed by this constant shift.

The two kinetic energies coincide at $k=G_1/2$. Their coupling gives an avoided crossing with band gap $2|V_1|$. The result is exact within the projected two-wave Quantum Hamiltonian. It is an approximation to the full crystal problem, appropriate near this crossing for a weak periodic potential whose other Fourier coefficients do not cause strong mixing with remote plane waves. Small $|V_1|$ alone would not justify ignoring arbitrarily large other Fourier coefficients.

Set $G=G_1$, $\kappa =\Delta k$, $U=|V_1|>0$ and $E_B={\hslash }^2{G}^2/(8m)$. The two kinetic energies satisfyConsequently the nearly-free electron dispersion near a one-dimensional band gap becomesThe Taylor expansion $\sqrt{U^2+s^2}=U+s^2/(2U)+O(s^4/U^3)$ givesFor the paper's energy convention, set $V_0=0$. There is no linear or cubic term because each branch is an even function of displacement from the crossing in this two-wave approximation. Each coefficient multiplying $(\Delta k{)}^2$ has units of energy times length squared, as required.

The expansion requiresa more restrictive condition than merely $|\Delta k|\ll G$ when the band gap is small. If $U=0$, the square root is proportional to $|\Delta k|$ and this analytic expansion of the energy-ordered branches is unavailable.

Twice the quadratic coefficient from the previous part is the band curvature $E_{\pm }^{\prime \prime }(G_1/2)$. Thus the band effective masses areHere $U=|V(G_1)|$ and $E_B={\hslash }^2{G}_1^2/(8m)$. In the weak-potential regime $U\ll E_B$,Both have units of mass; their magnitudes are much smaller than $m$ in this asymptotic regime. The upper energy band has a local minimum and positive effective mass, while the lower energy band has a local maximum and negative effective mass. The exact lower-branch sign changes at $U=2E_B$ in the two-wave formula; the intended weak-coupling limit lies below that threshold.

The physical meaning follows from the semiclassical equations for an Electron wave packet in one energy band:An upper-band Electron near its minimum accelerates in the direction of the applied force, whereas a lower-band Electron near its maximum accelerates opposite to it. At the extremum itself the group velocity is zero. A nearly filled lower energy band is conveniently described by electron holes with positive electric charge $+e$ and positive effective mass $m_h^{\ast }=-m_{-}^{\ast }$. Negative curvature is a response of a crystal energy eigenstate, not a negative bare electron mass. These statements assume slow forcing that does not induce transitions across the band gap.