I wanna study a multiferroic material which is ferroelectric and antiferromagnetic using CASTEP. I need your guidance regarding study of AFM material and also i wanna know how spin polarization box work ?
I'm not entirely sure what you're asking, but the basic idea is the same as any material: input the lattice vectors and atomic species & positions into the CASTEP .cell file, and converge your DFT results with respect to the plane-wave cut-off energy and k-point (Brillouin zone) sampling. The main addition to the usual approach is that you'll want to tell CASTEP that your system is spin-polarised, by adding
spin_polarised : true
in your .param file. For an AFM material, you will also want to set an AFM initial spin configuration, by using the "spin=" attribute in the positions block. For example,
%block positions_frac
Fe 0 0 0 spin=2.1
Fe 1/4 1/4 1/4 spin=-2.1
%endblock positions_frac
If the self-interaction error could be a problem, you might want to investigate using a Hubbard U as well.
I'm not sure what you mean by "spin polarization box" -- what box?
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