Questions tagged [anti-ferromagnetic]

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

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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
67 views

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
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3 votes
0 answers
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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
3 votes
1 answer
76 views

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
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6 votes
0 answers
232 views

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
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8 votes
2 answers
215 views

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
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4 votes
0 answers
84 views

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
11 votes
1 answer
744 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 ...
Tristan Maxson's user avatar
21 votes
4 answers
2k 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? ...
UJM's user avatar
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6 votes
1 answer
66 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 ...
Anoop A Nair's user avatar
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