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Questions tagged [anti-ferromagnetic]

For questions involving materials showing anti-ferromagnetism, or anti-ferromagnetic coupling of electrons.

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21 votes
4 answers

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? ...
UJM's user avatar
  • 2,601
11 votes
1 answer

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 ...
Tristan Maxson's user avatar
8 votes
2 answers

Magnetic Transition Pymatgen Error

I am trying to simulate the change in magnetic moments during a ferromagnetic to antiferromagnetic transition. ...
k2_2009's user avatar
  • 129
6 votes
1 answer

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 ...
Anoop A Nair's user avatar
  • 4,476
6 votes
0 answers

How to define ferrimagnetism in Quantum ESPRESSO [closed]

I would like to pick this problem from my previous post See link. I am clear about how to define antiferromagnetism in QE. Here I am with another issue. I am ...
astha's user avatar
  • 1,663
4 votes
0 answers

Predicting the magnetic behaviour of Mn doped SmFeO3 [closed]

I am trying to predict the magnetic order transformations in Mn doped SmFeO3 using the MagneticStructureEnumerator class of pymatgen. Attached is the error message: ...
k2_2009's user avatar
  • 129
3 votes
1 answer

How to find magnetic materials in terms of magnetic point groups?

Are there any methods to find materials in terms of the assigned magnetic point group? For example, I know the magnetic point groups $6'mm'$ and $6'22'$, and I want to find the corresponding ...
Jack's user avatar
  • 15.1k
3 votes
0 answers

Anti ferromagnetism of the Entropy Stabilized Oxide (ESO) [closed]

I want to do a simple SCF calculation for an entropy stabilised oxide using VASP (DFT code). The chemical formula is (CuCoMgNiZn)O (Rock salt structure) and it is anti-ferromagnetic in nature. I am ...
Niraja moharana's user avatar
2 votes
0 answers

How to set G-type AFM and U parameters in VASP when optimizing structure?

I am trying to reproduce results from research. In computation details part, it mentioned some setting about G-type AFM and Hubbard parameter: 1. A Hubbard parameter (U) of 5 eV was used to treat the ...
Tieyuan Bian's user avatar
0 votes
1 answer

Ferro and Antiferro magnetic

The number of all the spin up and spin down atoms must be equal in the antiferromagnetic configuration? If I have a structure including 9 atoms what should I do?
alv's user avatar
  • 1