6
$\begingroup$

I have seen specific ways of constructing input files for

How can I represent a paramagnetic material in plane wave DFT codes like Quantum ESPRESSO. Do we assign opposite moments with different magnitudes? Or we do we assume the material to be Non-magnetic?

$\endgroup$
5
$\begingroup$

Paramagnetic materials have fluctuating magnetic moments that cannot be described using density functional theory. They can be properly described using, for example, dynamical mean-field theory.

Having said this, a typical approach to model paramagnetism in DFT is to build a large supercell of the material and to place randomly oriented magnetic moments on each atom. I have never explored these calculations in detail, so others may be able to comment on the merits of this approximation.

$\endgroup$
5
  • $\begingroup$ Thank you, So is it safe to do a non spin polarized calculation in order to study electronic properties ? $\endgroup$ – Atom Jan 20 at 4:58
  • $\begingroup$ @Atom is it a DFT calculation? Kohn-Sham DFT practically assumes absolute zero temperature, so spin-polarized calculations only make sense for magnets (FM, AFM etc) $\endgroup$ – Xivi76 Jan 20 at 6:33
  • $\begingroup$ @Xivi76 That makes sense! Thank you! I'm pretty new to DFT and solid state physics, thats why $\endgroup$ – Atom Jan 20 at 7:37
  • $\begingroup$ @ATOM it is not true to replace paramagnetic with non magnetic, for example in case of FCC iron, lattice parameter of non-magnetic iron is 3.45 while experimental results is far off $\endgroup$ – pranav kumar Mar 15 at 19:46
  • $\begingroup$ @pranavkumar So how should I proceed?/ $\endgroup$ – Atom Mar 16 at 8:33

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Not the answer you're looking for? Browse other questions tagged or ask your own question.