Questions tagged [density-of-states]

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

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11
votes
2answers
321 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
votes
1answer
37 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 ...
7
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0answers
36 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 am asking in the context of this paper which discusses ...
9
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2answers
167 views

What do we mean by spin-splitting energy?

What is the meaning of spin-splitting energy as described here?
5
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2answers
314 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$_{z^2}$) ...
11
votes
1answer
86 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
66 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 ...
7
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2answers
63 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 ...
10
votes
2answers
80 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 ...
12
votes
1answer
137 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 ...
9
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1answer
56 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
votes
1answer
576 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 ...
10
votes
1answer
217 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
162 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
votes
2answers
476 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
votes
2answers
203 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 ...
6
votes
1answer
174 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 ...
9
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2answers
97 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 ...
10
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2answers
200 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 ...
11
votes
1answer
118 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
91 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
136 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
297 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 ...
16
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2answers
831 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?
14
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2answers
204 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 ...