How do I analyze a system/materials' magnetic properties from the density of state (DOS) results?
If I have the density of state results for two materials, how can I compare the two materials' properties or magnetic properties?
What is the important point I should focus on?
Hi
You need to compute the so called projected density of states (PDOS) of the system. From PDOS we get the contribution of spin up and spin down separately. If these contributions are identical, we can conclude that the net magnetization is zero or the system is non magnetic. On the other hand, asymmetrical contribution of up and down spin gives rise to magnetization.
Dear Wan,
If you are doing with Quantum Espresso, then, I think , there is a separate option to calculate Magnetic contribution .
Thanks
N Das
Dear Arka,
Actually what I know is that PDOS means the projection of density of states into different states of the system.
In simple way, the contribution of separate states of the system is PDOS and the collected value is DOS.
But , how do you think about spin up and spin down from PDOS ?
I may be wrong because I can't remember those Calculations done long before.
Love and Best Wishes
Respected Sir,
You are absolutely right. From PDOS we also calculate different orbital contribution. What I wanted to say here is the projected DOS of total up spin and projected DOS of total spin down spin. This can be done by spin polarized calculation in DFT. As you have rightly mentioned that DFT software Quantum Espresso can also perform such spin polarized calculation. For example, nspin keywoard can be used for that purpose.
Thanks
Arka
Dear Wan Nurfadhilah Zaharim, several years ago we analyzed the magnetic properties of small molecular clusters of one ferrite.
We calculated the spin-polarized partial DOS over several fragments of those molecules.
You can check the paper, it is instructive for molecules, but not for solids:
Article On the geometric and magnetic properties of the monomer, dim...
Electronic density of states (DOS) plays a tremendously important role in determining the properties of metals1. Researchers in the fields of solid-state and condensed matter physics carefully diagnose density distributions of free electrons in metals to understand scientific concepts that are hidden in such density distributions (e.g., the d-band center theory)2 and to develop new materials
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