13 votes

How to evaluate spin exchange parameters of a magnetic material using DFT?

First of all, you need to be familiar with models for magnetic exchange. Two important examples are Heisenberg and Ising: Depending on the system you are studying, you will be using one of these. ...
  • 1,421
6 votes

Why does the S squared value have no meaning in Density Functional Theory?

The Kohn-Sham wavefunction is the wavefunction of a hypothetical system where: (1) there is no interaction between the electrons, (2) the electrons are subject to a repulsive potential (the Hartree-...
  • 8,036
4 votes

How can I calculate the J value in an antiferromagnetic material?

In the attached paper they have used the broken symmetry method to calculate the exchange. Assuming that you're dealing with a 1D chain of spins. you can do this using quantum ESPRESSO via the ...
  • 4,278
3 votes

How to calculate the exchange matrix of a bilayer magentic system?

But in order to do that I need the exchange matrix of Co-CoO system which should include the constant which represents the interaction between spins in the Co part, spins in the CoO part and a ...
  • 4,278

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