Questions tagged [magnetism]

For questions about magnetic systems and materials

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Is there a minimum inter-defect distance when introducing point defects into a 2D structure, ensuring defects don't exhibit significant interactions?

I am currently conducting a DFT investigation into the magnetism of 2D materials by introducing defects into the structure. Is there a minimum distance I should maintain between two defects in ...
Thejan Hasaranga's user avatar
4 votes
0 answers
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Electronic Convergence issues for DFT+U+SOC in VASP for magnetic materials

While performing DFT+U+SOC calculation in VASP for the material $\mathrm{Mn_3Sb}$ my calculation is not at all converging. Here I am attaching the necessary input files. I have come across some ...
user192399's user avatar
2 votes
1 answer
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Visualizing magnetic moments of Quantum espresso input/output files

I am looking for a software/website that can visualize atomic structure of my quantum espresso input/output files with magnetic moments. Any help will be highly appreciated. Thanks in advance!
rahman62's user avatar
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Does VASP include energy penalty contribution in OUTCAR energy of constrained moment calculation?

In VASP, one can use I_CONSTRAINED_M to constrain local magnetic moments to a certain direction in SOC calculations. However, this comes at the cost of adding an energy penalty to the total energy. ...
TribalChief's user avatar
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7 votes
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What is the difference between non self consisent calculation and single-shot calculation?

I am new to density functional theory. My goal is to calculate magnetic anisotropy energy using the force theorem. For that, I have been told that one can run a self-consistent calculation with some ...
HoOh the legendary chicken's user avatar
2 votes
0 answers
162 views

Clarifying local magnetic moment axes in VASP: cartesian vs crystal (for MAGMOM/M_CONSTR)

In VASP, one can set the local magnetic moments of each ion in a non-collinear SOC calculation along a certain direction using the MAGMOM/M_CONSTR tags. The manual linked to states that these local ...
TribalChief's user avatar
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5 votes
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How to calculate anisotropic exchange J $J_{xy}, J_{xz}, J_{yz}, J_{yx}, ...$ using 4-state mapping and DFT?

In this review, the authors present several schemes to calculate various quantities like single-ion anisotropy, DMI, and anisotropic exchange J using DFT. For instance, the DMI term in the y-direction ...
TribalChief's user avatar
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6 votes
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How is magnetization of a solid obtained from electron density in a DFT framework?

What's the theory behind these kind of calculation? What are keywords and concepts I have to search for?
chemdamned's user avatar
4 votes
1 answer
68 views

Modelling 2D semiconductor heterostructures including one magnetic layer with QE

I want to compute the electronic structure of a heterostructure composed of two 2D monolayers. I am stacking a TMD monolayer on top of a magnetic 2D monolayer. Both of them are semiconductors. Do I ...
franz's user avatar
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2 votes
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How is it possible for amorphous metal to have good magnetic properties with randomly arranged atoms?

Cross-posted on Physics.SE. It makes sense that something like grain-oriented electrical steel would have good magnetic properties (e.g., magnetic permeability). I'm envisioning magnetic field lines ...
artist_and_not_EE_by_training's user avatar
5 votes
1 answer
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Issues converging with DFT+U and magnetism in Quantum ESPRESSO

Dear fellow matter modelers, I am trying to model the zig-zag antiferromagnetic material $\alpha$-RuCl$_3$ using QUANTUM ESPRESSO. My end goal is to include DFT + U + SOC, however, including too many ...
Toby Mueller's user avatar
1 vote
1 answer
563 views

nspin and starting_magnetization in Quantum Espresso

In Quantum Espresso, there is a parameter called nspin, which I understand to include in INPUT if there is a paramagnetic species, like $\ce{Fe}$. Thus, we also ...
DevxAtom's user avatar
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1 answer
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Is there any useful application to estimating the expectation value for an Ising model without magnetic field?

In the same line of thoughts as this post, I am trying to understand better in which cases quantum computers could be useful to simulate materials under some constraints on what the quantum computer ...
Marco Fellous-Asiani's user avatar
2 votes
0 answers
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Setting MAGMOM in VASP for possible Magnetic configurations [closed]

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 ...
Parmeet Singh EP 066's user avatar
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 ...
Jack's user avatar
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3 votes
1 answer
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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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Does hysteresis depend on anisotropy? [closed]

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 ...
Carlos's user avatar
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1 answer
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How to calculate the magnetic anisotropy energy using the VASP code?

I want to calculate the magnetic anisotropy energy of the CrI$_3$ monolayer which has 8 atoms per unit cell. I have understood from VASPWIKI that there are two steps: A standard SCF collinear ...
Chi Kou's user avatar
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5 votes
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How to set the AFM configuration in this doped monolayer system? [closed]

The figure below illustrates a 2x2x1 supercell of transition metal-doped CrI$_3$ monolayer. The red, green, and black atoms represent Cr, I, and transition metal atoms, respectively. I want to ...
Chi Kou's user avatar
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7 votes
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Which one should be investigated first? dynamic stability or magnetic stability?

I would like to investigate the stability of $\ce{VI_3}$ monolayer, but I am confused about whether I start directly by performing Phonon spectrum calculation, or I should first investigate the ...
Chi Kou's user avatar
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6 votes
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Modeling magnetic field of permanent magnet: Where to start? [closed]

I would like to model magnetic field of a permanent magnet like this one magnet . Ideally, I would like to do it python or any other language. I would like to start with some simple geometry and some ...
user1700890's user avatar
7 votes
1 answer
291 views

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 ...
Connor's user avatar
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8 votes
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How to change the magnetization direction in Quantum ESPRESSO?

I have a magnetic crystal system. I want to calculate the total energy of the system if the magnetization direction is aligned in different directions such as [110], [010]. By default Quantum ESPRESSO ...
UJM's user avatar
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9 votes
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How is SYMPREC used to determine symmetries compatible with local magnetic moments in VASP?

In DFT calculations using vasp, symmetry analysis are performed to determine space group symmetries at first, if symmetrization is turned on, such as ISYM = 2. When magmoms are set in INCAR, ...
lsdragon's user avatar
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0 answers
237 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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5 votes
1 answer
188 views

How to make ferro, feri and antiferro magnetic structure for QE

I have below &SYSTME information from my input file ...
astha's user avatar
  • 1,663
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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10 votes
1 answer
259 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 ...
HCSthe2nd's user avatar
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Band unfolding for magnetic systems [closed]

I'm trying to study the electronic structure of a 1D antiferromagnetic (in which the spin is associated with copper atoms) system, via spin-polarized calculations. The unit cell dimensions are ...
Atom's user avatar
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10 votes
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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 ...
Atom's user avatar
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8 votes
1 answer
183 views

How to study a new material without any experimental data about it?

My question is a little bit general. I want to study a 2D monolayer material which hasn't any experimental data available, just some first principles DFT works using PBE, LDA and HSE06 (for band ...
Chi Kou's user avatar
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13 votes
0 answers
144 views

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. ...
Andrew Rosen's user avatar
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4 votes
1 answer
589 views

How can I obtain seperate spin-up and spin-down bands while considering Spin Orbit Coupling in Quantum ESPRESSO?

I have been studying a magnetic material with SoC taken into consideration. The main aim was to obtain the band structure. when I use spin_component = 1 in the ...
Anoop A Nair's user avatar
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6 votes
1 answer
128 views

Are these settings for HSEsol accurate enough?

I have conducted HSEsol relaxation on a monolayer unit cell of 3 atoms using VASP, with the settings below : ...
Chi Kou's user avatar
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7 votes
1 answer
162 views

Will there be a difference between GGA and GGA+$U$ for material with Sc element involved?

I have a material that contains the transition metal element Sc [3$d$1], and I want to know your opinions if there will be a difference between GGA and GGA+$U$ calculation. Knowing that the other ...
Chi Kou's user avatar
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9 votes
1 answer
523 views

How to perform HSEsol in VASP calculations?

I want to perform HSEsol (PBEsol + HSE06) calculation on a material (monolayer) that doesn't have experimental data available. Could you please tell me how to ...
Chi Kou's user avatar
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6 votes
0 answers
43 views

Is it possible to calculate the variation of magnetization M(T) for a diluted magnetic semiconductor? [closed]

Is there any simulation program (for example a DFT package) to determine the variation of magnetization M(T) for dilute magnetic semiconductors or doped semiconductors with different concentrations of ...
ismail benaicha's user avatar
9 votes
2 answers
606 views

Can we consider SOC in FM materials using QE?

This is a follow-up question to my question posted here. I've been trying to study the effects of spin-orbit coupling (SOC) on the band structure of ferromagnetic (FM) material VSe$_{2}$. The input ...
Atom's user avatar
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7 votes
3 answers
1k views

How to determine the value of the difference (U-J) in "Dudarev's approach" for GGA+U calculation using the VASP?

I want to conduct GGA+U calculations using Duradev's approach in VASP code on a ...
Chi Kou's user avatar
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6 votes
1 answer
622 views

How can I properly represent paramagnetic materials in DFT calculations?

I have seen specific ways of constructing input files for Anti-ferromagnetic materials Ferromagnetic materials. How can I represent a paramagnetic material in plane wave DFT codes like Quantum ...
Atom's user avatar
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11 votes
1 answer
789 views

Are different eigensolvers consistent within VASP (Algo=Normal vs Fast)

I tried to relax a 4x4x1 supercell of ferromagnetic monolayer material using the default settings (ALGO = Normal) but it didn't converge. So, I switched to ...
Chi Kou's user avatar
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9 votes
1 answer
817 views

PT-symmetry leading to spin-degenerate band structures

I am trying to understand the fundamental physics of a kind of problem. I will introduce a specific example and then list some of the broader qualms I hold. I have observed many band structures, be it ...
Xivi76's user avatar
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13 votes
2 answers
1k views

Getting different total magnetic moment in 'scf' and 'vc-relax' calculations in Quantum ESPRESSO

I am performing a spin polarized DFT calculations in Quantum Espresso on a Co2MnSi ferromagnetic crystal. For this I have performed these steps: 1) Performed ...
UJM's user avatar
  • 2,601
18 votes
3 answers
2k views

Ising model: How can I spot the critical point?

Consider a zero-field Ising model with $N$ spins and periodic boundary conditions, with the Hamiltonian given by: $$H = -K \sum _{(ij)} s_i s_j\tag{1}$$ in 1D and 2D, where $K = \frac{J}{k_BT}$, where ...
megamence's user avatar
  • 4,171
21 votes
4 answers
3k 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
  • 2,601
11 votes
1 answer
1k views

Is the "Final Magnetic moment" in the materials project repository same as the "total magnetization" value in Quantum ESPRESSO output files?

I'm quite new to spin-polarized DFT and have been trying to study $BaVSe_{3}$ which is ferromagnetic (with a Final Magnetic Moment of 0.052 Bohr Mag) as per the Materials Project repository [picture 1]...
Anoop A Nair's user avatar
  • 4,476
6 votes
1 answer
69 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
  • 4,476
13 votes
3 answers
378 views

Are there any codes to study magnetic materials?

I have used a few codes for studying magnetic materials (specifically core-shell nanoparticles with an AFM shell and an FM core). These are: Vampire: For the calculation of curie temperature via ...
Anoop A Nair's user avatar
  • 4,476
14 votes
0 answers
248 views

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_{...
Xiaoming Wang's user avatar
10 votes
1 answer
388 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-...
Anoop A Nair's user avatar
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