[Physics] Boundary conditions for crystals

boundary conditionscondensed-matterdifferential equationsquantum mechanics

As students on solid state physics, we are all taught to use the periodic boundary condition, taking 1D as an example:
$\psi(x)=\psi(x+L)$
where $L$ is the length of the 1D crystal.

My question is:

  1. Why this boundary condition is acceptable? Only because we think we are dealing with the bulk, and the surface are not relevant too much?

  2. How about other boundary condations, such as zero boundary condtion, grain boundary condition etc? If ignoring their complexity, can they get the same answer as the periodic boundary condition?

  3. How about other artificial boundary conditions, for example, if I let $\psi(x)=2 \psi(x+L)$, could I get the same energy band?

Best Answer

The crystal lattice symmetry imposes -- when no defect is present -- the wave function to be periodic with the unit cell length scale. What about the end of the system then ? Well, we suppose as a first try that the system is so large that the boundary are of no importance, then closing the states in the bulk as you proposed is not so stupid, since you find some solutions, and you can then compare them with experiments with more or less success.

The boundary are nevertheless important for some particular cases, especially when you have a gapped system (see Surface state on wikipedia for instance). This topic is pretty broad and really complicated to appreciate in a first year lecture on condensed matter.

So the model you're working on is good if you want to learn basics properties of matter.

Your last question has a definite "no" answer. If you allow a boundary condition like $\Psi(x+L) = 2\Psi(x)$ ($L$ being the lattice constant I presume in your head), then you will never find a normalizable wave function in an infinite space... that's bad, isn't it ?

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