| 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. Bcc manganese is 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. Bcc-manganese or delta-manganese is a high tmperature phase and occurs at temperatures above 1133°C. At room temperature manganese has a fairly complicated crystal structure. 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: bcc
Lattice constant: 2.85 Å
Muffin tin radius: 1.11 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: 0.98 bohr magnetons per atom.
In the following table the datapoints of the density of states are given for spin-up and further down for spin-down electrons.