Electron density of states for bcc chromium

D(E) [1028 eV-1 m-3]

E [eV]

The electron bandstructure for chromium (bcc) was calculated using the program Quantum Espresso (version 5.3.0) in Winmostar (version 8.034). The following parameters for the crystal structure were used for the calculation:

Crystal structure: bcc

Lattice constant: 2.884 Å

The integral over the density of states from -8 eV up to Fermi-energy is $4.94\times 10^{29}$ electrons per m-3. This is the concentration of valence electrons. Multiplying this by the volume of the primitive unit cell, 0.5*(2.884 Å)³ = 1.199 × 10-29 m³, yields 5.92 valence electrons per atom. The number of valence electrons per atom should be 6 because the atomic configuration of Cr is 3d54s1. The difference might be due to a $k$-grid that was too course for the calculation.

$E$ [ev]  $D(E)$ [eV-1 m-3]