Questions tagged [magnetism]

For questions about magnetic systems and materials

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Orbital magnetization in periodic solids

The orbital magnetization in periodic solids has been nicely described by the so-called modern theory of magnetization [1,2,3,4]. $$\tag{1} \mathcal{M}_{orb} = -\frac{1}{2} \Im \sum_{n,\mathbf{k}} f_{...
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Handling multiple self-consistent solutions with DFT+U

It is well-established that within the DFT+U framework, one can achieve several self-consistent solutions with greatly varying energies for the same exact magnetic ordering. In 2010, Meredig et al. ...
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What are Crystal Electric Field Parameters?

What does the following notation mean? $$A_{20}\left<r^2\right> = -100 \mathrm{K}$$ Where $A_{20}$ is termed a Crystal Electric Field Parameter. I often see this notation when reading papers on ...
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4 votes
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Why can't DFT calculate the energy of magnetic diatomic molecules accurately?

I am trying to calculate the reaction enthalpy change of $\ce{2H2 + O2->2H2O}$, my plan is to calculate the energy of $\ce{H2, O2 \text{and} H2O}$, respectively, then do the simple math. But I find ...
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3 votes
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Does hysteresis depend on anisotropy?

I was reading a manual on magnetic materials. It discussed the origin of hysteresis of ferromagnetic materials, but it is not clear to me whether or not it depends on anisotropy. I understand that the ...
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2 votes
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Setting MAGMOM in VASP for possible Magnetic configurations

I have been working with a material in which Cu has an unpaired electron due to which the material can exist in various magnetic configurations. I wish to see how various properties change as I switch ...
2 votes
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How to find magnetic materials in terms of magnetic point group?

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 ...
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1 vote
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Magnetic moment becomes half with SOC

I have one 2d sysytem with 96 atoms in the supercell and I perfromed the relaxation with 551 k-mesh using GGA and I obtined a magnetic moent of 2 mub. For the same system when I performed the ...
1 vote
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Papers on matching the simulation results (Exact diagonalization or Dmrg Method ) with corresponding experiment results on Low dimensional magnetism

I am looking for research papers on low dimensional magnetism, in which simulation results done by Exact-Diagonalisation or DMRG method have been compared with experimental results. I will be very ...
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