Band structure

Crystalline symmetry and wavevectors

Band structure calculations take advantage of the periodic nature of a crystal lattice, exploiting its symmetry. The single-electron Schrödinger equation is solved for an electron in a lattice-periodic potential, giving Bloch electrons as solutions $${\displaystyle \psi _{n\mathbf {k} }(\mathbf {r} )=e^{i\mathbf {k} \cdot \mathbf {r} }u_{n\mathbf {k} }(\mathbf {r} ),}$$ where k is called the wavevector. For each value of k, there are multiple solutions to the Schrödinger equation labelled by n, the band index, which simply numbers the energy bands. Each of these energy levels evolves smoothly with changes in k, forming a smooth band of states. For each band we can define a function E_n(k), which is the dispersion relation for electrons in that band.