Density of states of a simple cubic crystal in the tight-binding approximation

The density of states was calculated by taking 4 × 106 evenly distrubuted points in the first Brillouin zone, calculating the energy of the points, and plotting the distribution of the resulting energies. Since there are 2 states per atom, the integral of the density of states over the whole band should be 2.

D(E) [1/(eV atom)] 

E [eV]


ε =


t =


 volume of the unit cell =


 atoms per unit cell =

 valence electrons per unit cell =


The tight-binding dispersion relation for a simple cubic crystal can be found here. In this calculation, ε and t are arbitrary parameters.

The Mathlab files used to generate the density of states are dosCubic.m, genKVectorsCubic.m, and plotDOS.m.

The density of states is tabulated in eV-1 atom-1 and eV-1 m-2 below. The data in the right column can be copied and pasted into one to the pages that calculate the temperature dependence of thermodynamic quantities.