Re: Pyrite FeS2 material simulation

[gabo...@gmail.com]

Figure 1 A of FeS2 from [1]:

My suggestion would be to define the structure using both FeSe2.mat and FeS2.ucf.  Then, check that it looks okay in rasmol.  This seems possible, since I was able to get a similar looking figure with rasmol:

When you say "compute the magnetization", do you mean hysteresis loop?

If so, there is a hysteresis example for Ni at [2].  In Ni.mat, you can see that one of the input parameters that needs provided for that is:

material[1]:atomic-spin-moment=mu !muB

See equation (8) in [3] for the relationship between atomic spin moment (μs) and saturation magnetization (Ms).  Similarly, you will need to have atomic spin moment value(s) for FeS2.

[1] https://doi.org/10.3389/fchem.2021.747972

[2] https://github.com/richard-evans/vampire-workshop/tree/master/input-files/1_intro/1c_hysteresis

[3] https://doi.org/10.1088/0953-8984/26/10/103202

Kind Regards,

Gavin

VAMPIRE user

On Sunday, June 23, 2024 at 2:11:09 AM UTC-6 Tom wrote:

Hello Vampire users, 

I want to compute the magnetization of the Pyrite of formula FeS2 but I don't know how to implement the material file .mat nor the unit cell file .ucf if needed. I don't know whether I need a unit cell file or simply by create:crystal-structure ? 

Many thanks for any response, 

Tom