Electron density of states for hcp gadolinium

D(E) [atom-1 eV-1]
-10
-5
0
5
0.0
0.1
0.2
0.3
0.4
0.5
0.6
0.7

Energy [eV]

This density of states was calculated using the density functional theory program WIEN2k. Gadolinium is ,beyond its Curie-temperatur of 16C, a ferromagnetic element, therefore a spin-polarized calculation was performed. In the figure above the density of states for spin-up electrons is plotted on the positive axis and the density of states for spin-down electrons on the negative axis. The following parameters were used for the calculation:

Potential: generalized gradient approximation

Seperation Energy: -9.0 Ry

RK_max: 7.00

Number of points in k-space: 1000

Crystal structure: hcp

Number of atoms in primitive unit cell: 2

Lattice constant a: 3.63

Lattice constant c: 5.77

Muffin tin radius: 1.77

By numerical integration of the Dos for spin-up and spin-down electrons one can determine the magnetization of an element. The magnetization is simply the difference between the spin-up and spin-down electons. In this case the calculated magnetization is: 7.8 bohr magnetons per atom. This is a very high value for the Magnetization, it arises due to the unpaired spins of the seven f-electrons.

In the following table the datapoints of the density of states are given for spin-up and further down for spin-down electrons.