Questions tagged [density-of-states]

For questions about constructing or interpreting density of states (DOS) plots

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8
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0answers
40 views

How to choose a proper rotation matrix and apply it to rotate unit cell about Cartesian axis

In this paper, they have rotated the unit cell using a rotation matrix, so the axes are aligned with the atomic bonds. I would like to know how they calculated that rotation matrix, and which software ...
10
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1answer
72 views

Can crystal field splitting energy or spin-splitting energy be detected in a density-of-states plot? How?

What are the signs (if any) in DOS plots that tell us whether we have a big or small crystal-field splitting energy, or spin-splitting energy? I already asked and got an answer to: What do we mean by ...
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2answers
227 views

What do we mean by spin-splitting energy?

What is the meaning of spin-splitting energy as described here?
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46 views

Job stops in between without showing any error

I am trying to calculate the dos of one bulk system. My dos calculation job stops in between without showing any error. Here I am attaching the link of my input dos calculation files. CONTCAR file is ...
6
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0answers
67 views

Why am I getting DOS like this in Quantum ESPRESSO?

I am working on $\ce{GeHfTe}$ and in the case of a non-collinear calculation, I am getting the DOS in the attached photo. I have already relaxed my structure with VC-relax and it is converged with ...
8
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47 views

Effect of temperature on density of states effective mass [closed]

The experimental study shows that Density of state effective mass is calculated at 300K while in theoretical study DFT yield Density of state effective mass at 0K. Why there is so much temperature ...
3
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0answers
21 views

DOS projection in alternate axis for eg and t2g contributions

I am studying doping in 0D and 2D perovskites which present tilted octahedra. It is important for me to analyze the contributions in the PDOS in terms of $e_g$ and $t_{2g}$ levels for d orbital in the ...
8
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1answer
84 views

If Gaussian and Tetrahedron smearing method lead to different Fermi energies, which one is the correct?

In addition to this post, The used settings were : DOS: ISMEAR = -5 SIGMA = 0.2 (default value) BS: ISMEAR = 0 SIGMA = 0.1 Now,...
5
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2answers
95 views

What is the source of this band structure and DOS inconsistency?

Using VASP, I have conducted DOS and BS calculations of a Ti-doped $\ce{MoI3}$ monolayer using the following: POSCAR: ...
10
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1answer
91 views

What is the difference between a half metal (HM) and a spin gapless semiconductor (SGS)?

I would like to know what is the difference between a Half metal (HM) and a Spin Gapless Semiconductor (SGS) in terms of definition and DOS/Bandstructure appearance.
9
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2answers
96 views

How to analyze density of states?

I have plotted the density of states (DOS) for my System with Hydrogen-rich and hydrogen lean . When the system is Hydrogen lean, the valence band maximum (HOMO) shifted towards Fermi level and ...
17
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2answers
2k views

What are some good band-structure/DOS plotting tools/styles?

I am currently using p4vasp for drawing DOS and band-structure plots, but it is not much handy in modifying the OUTPUTS. Could you please suggest any other good software or tools for that?
6
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Can the anomalous Hall effect only be applied to magnetic materials?

As I understand the anomalous Hall effect, in materials with a strong spin-orbit coupling, the intrinsic deflection effect is dominant over the side jump and skew scattering effects. In the intrinsic ...
6
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1answer
58 views

How can scanning tunneling microscopy images (constant current and dI/dV conductivity) be simulated? What's under the hood in software packages?

Scanning tunneling microscopy comes in several flavors; vanilla (traditional STM) is constant current where the tip height is varied to maintain a constant current at a set constant bias1 and the ...
8
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1answer
173 views

Can I run an nscf calculation in Quantum ESPRESSO with disk_io='none'?

I had run an SCF calculation on a crystal system in Quantum ESPRESSO and had collected the converged charge density. However, during the NSCF calculation, there is the generation of ...
11
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2answers
1k views

What is the difference between DOS and PDOS?

I'm new to DFT. Can you please help me to understand DOS and PDOS (projected density of states) in simple wording? I only want to know some basics of these terms and how they are linked to DFT.
6
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1answer
72 views

How to make this DOS plot more smooth and add more points around Fermi level?

I have calculated and plotted the DOS for a doped monolayer 3x3x1 supercell. I want to make the plot more smooth and add more points around Fermi level. Knowing that these are my settings for the ...
5
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2answers
319 views

What is the meaning of these d states names?

I have read in the article at the reference below that : the Mn substitution leads to localized states (impurity bands) within the band gap. The Mn 3d orbitals split into a single a$_1$ (d$_{z^2}$) ...
15
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2answers
341 views

Properties that can be deduced from Band structure and DOS

Calculation of band structure and Density of States (DOS) is ubiquitous in matter modelling research publications. What are some properties that can be deduced from a band structure plot and density ...
12
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1answer
162 views

What does a density of states (DOS) plot show?

I have plotted the density of states using GGA-PBE exchange correlation functional for magnesium silcide but I really do not know what the equations involved are in this process, and how they relate ...
5
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2answers
226 views

What is the RWIGS value for the DOS calculation in VASP?

I want to set the RWIGS value in the INCAR file for the investigation of the density of states (DOS) of $\ce{Mg2Si}$ so what ...
12
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1answer
155 views

Band structure and density of states disagreement (mp-19092)

My question is both specific and general. While looking through the materials project database I found this entry. The band structure reported and density of states are dramatically different it ...
10
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2answers
111 views

Spin considerations for the bandgap and optical excitations

What are the consequences for the bandgap if the conduction band edge and valence band edge are contributed by different spins? Are there any driving forces that prevent an excitation from spin up to ...
10
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2answers
342 views

Should I do vc-relax with nspin=2 in Quantum Espresso for magnetic samples?

I'm a beginner when it comes to DFT and Quantum Espresso. Consider I have a lattice which has associated magnetic properties. So for geometric optimization should I take into account the magnetic ...
9
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1answer
122 views

Does the DOS plotted by p4vasp already have Fermi energy subtracted?

I have used both SUMO and P4VASP to generate a DOS plot. I have found that there's a shift (displacement) between the two DOS ...
11
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1answer
607 views

Density of States of Supercells

Are there any important considerations to make for density of state calculations for supercells? With band structures typically band unfolding schemes make things easier to understand but is there ...
11
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1answer
645 views

How to model an anti-ferromagnetic crystal in quantum ESPRESSO properly?

I'm fairly new to DFT. I would like to plot the DOS and band structure of Cobalt Oxide (CoO). But since CoO is anti ferro magnetic, how would I approach the problem? would I create an input file ...
8
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1answer
305 views

Spin polarized DFT calculation in Quantum ESPRESSO

I am trying to run spin polarized DFT calculation on system Ti2FeSn. I am doing vc-relax calculation to relax the unit cell but having problem to converge total energy. Total magnetization is also ...
10
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2answers
797 views

Plotting density of states of Fe(BCC) using Quantum ESPRESSO

I have run the DFT calculation and plotted DOS of Fe(BCC) in Quantum ESPRESSO. I have attached the plot: (click on image to see clearly) But It's a wrong plot as it is not matched with the referenced ...
10
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2answers
261 views

Spin orbit coupling from spin polarized density of states?

My knowledge in these areas of physics is lacking, so please expect naivety ahead (perhaps, dumb down your answer accordingly). From what I read online, spin orbit coupling is how the angular momentum ...
9
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2answers
124 views

Validity of interpolation for density of states?

A density of states (DoS) curve seems like an example of a curve for which curve fitting doesn't seem to make sense, or does it? How could we interpolate on such a curve, given that we got the curve ...
6
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1answer
323 views

Find the value of density of states at the Fermi energy using VASP

VASP has a tag NEDOS, which helps specify the # of points on which the DoS is evaluated. Other than that, we have EMIN and EMAX, which help decide the range of ...
11
votes
1answer
270 views

What's the crystal orbital Hamiltonian population?

What's the crystal orbital Hamiltonian population (COHP) or the crystal orbital overlap population (COOP)? What's the relation between the bandstructure or density of states (DOS) and COHP/COOP? Why ...
9
votes
1answer
102 views

Partial density of states in random solid solutions

This question comes as a follow-up to https://mattermodeling.stackexchange.com/a/2214/116; nonetheless, it is relevant on its own as well. To designate a particular crystal structure to a random ...
8
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2answers
148 views

Supercell band structure unfolding advantages

I understand that some codes allow for or have external tools to perform band unfolding in super cell calculations. Normally these codes give band structures that are somewhat grainy and not nearly ...
11
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2answers
433 views

Effect of ISYM tag on Partial Density of States (VASP version < 6)

This is from the entry for LORBIT in the VASP Wiki. For LORBIT >= 11 and ...