| 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 16°C, 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 Å
Lattice constant c: 5.77 Å
Muffin tin radius: 1.77 Å
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.