Questions tagged [spin-exchange]

Questions regarding spin-exchange - an interaction that preserves the total angular momentum of the system but may allow other aspects of the system to change.

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10
votes
1answer
82 views

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

It is not the first time that I stumble upon the affirmation that spin and the $S^2$ value, under DFT, has no "real physical meaning". Why? If that is true, why are we using it all the time ...
10
votes
1answer
98 views

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

I am new to DFT, especially in doing DFT for magnetic materials. I recently came across this paper which indicated the calculation of the J value in the case of antiferromagentic materials as per the ...
9
votes
1answer
123 views

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

I have been using the Vampire atomistic simulation software for a while and it has a useful simulation for predicting the curie temperature. But in order to do that I need the exchange matrix of Co-...
9
votes
0answers
67 views

How to choose the values of J and spin parameters in a heterogeneous spin system?

In this work, graphene-based systems that are described by mixed spin-3/2 and spin-5/2 are studied using the ising-model. A diagram of the structure is shown bellow: The Hamiltonian used is: \begin{...
17
votes
1answer
115 views

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

I think we have to calculate total energies using different FM, AFM configurations and solve a set of linear equations. How to arrive at the set of equations for any given structure? An example from ...