Density of States

Rowan computes the electronic density of states (DOS) from periodic electronic-structure eigenvalues. Energies are shifted so that the Fermi level is at zero for metals, and the valence-band maximum is at zero for insulators and semiconductors.


Integration Methods

The integration method depends on the dimensionality of the system.

For 3D crystals, Rowan uses the improved tetrahedron method (Blöchl–Jepsen–Andersen) on a full Monkhorst–Pack k-point grid. Tetrahedron integration is parameter-free and produces smooth, accurate DOS curves without introducing artificial broadening.

For 1D and 2D systems, Rowan uses Gaussian broadening, since tetrahedron integration requires a three-dimensional k-point mesh.

Density of States | Rowan Documentation