Electron density of states for bcc lithium

D(E) [1028 eV-1 m-3]

E [eV]

The electron bandstructure for lithium (bcc) was calculated using the program Quantum Espresso (version 6.4.1). The following parameters for the crystal structure were used for the calculation:

Crystal structure: bcc

Lattice constant: 3.435 Å

To avoid stresses on the crystal the optimal lattice constant for the chosen pseudopotential was determined with a vc-relax calculation.
A high number of k-points (64) have been chosen in each direction to get a smooth density of states.

The integral over the density of states from -5.95 eV up to Fermi-energy is $4.95\times 10^{28}$ electrons per m-3. This is the concentration of valence electrons. Multiplying this by the volume of the primitive unit cell, 0.5*(3.435 Å)³ = 2.026 × 10-29 m³, yields 1.004 valence electrons per atom. The number of valence electrons per atom should be 1 because the atomic configuration of Li is 2s1.

$E$ [ev]  $D(E)$ [eV-1 m-3]