Talking about the free electron approximation the Fermi-surface is a circle. However, sometimes it fits into the first BZ and sometimes it does not. I read that, in general, it does not fit into the first BZ if the metal has 2 or more valence electrons.
Why is this?
Best Answer
You can understand this in the following oversimplified model. Let us consider periodic 1D chain of $N$ atoms with lattice constant $a$. Brillouin zone boundaries are located then at $\pm n\pi/a$. Let us consider three configurations:
The general idea is that 2 electrons would fill one band completely and others can stay either in the first, or in the second BZ. It does not mean, that 3 valence electrons must lead to the Fermi surface protracting to the 2nd BZ. In fact, if you rotate p-orbitals in this model 45 degrees, then you will end up with the single band, where each level is degenerate not only in spin, but also in angular momentum. In this case all 3 electrons will stay in the 1st BZ.
Real band structures are quite complicated due to many factors involved, and for complex materials it often occurs that Fermi surfaces touch the BZ boundaries.