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.

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.

• Chemical potential μ
• Energy spectral density u(E)
• Internal energy density u(T)
• Specific heat c_v(T)