Questions tagged [anti-ferromagnetic]

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7
votes
0answers
44 views

Charge density convergence within VASP using spin polarized DFT+U

I am noticing a possible convergence problem in a magnetic U system I am studying. In the OSZICAR file I often see the rms(c) value go to about 0.2e+3 and stabilize. Can anyone suggest what may be ...
14
votes
3answers
685 views

Is it possible to calculate the Curie temperature for magnetic systems?

Using DFT calculations we can know the electronic and magnetic property of the system at 0 K. I am wondering if there is any computational method to know the curie temperature of magnetic materials? ...
6
votes
1answer
35 views

How can I assign spins to an non-planar Anti-Ferro Magnetic system (CoO in this case)?

I have been working with an anti-ferromagnetic material Cobalt Oxide. And in the image given below the blue spheres are Co ions. The blue spheres form a tetrahedron shape. And I've assigned the spin ...