Questions tagged [density-of-states]

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

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6
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0answers
31 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 ...
8
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2answers
157 views

What do we mean by spin-splitting energy?

What is the meaning of spin-splitting energy as described here?
10
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1answer
82 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
64 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
62 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
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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
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1answer
136 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
53 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
575 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 ...
9
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0answers
140 views

General features of pseudogap in the DoS of metals?

Total DOS is used for showing number of energy states at different energies close to fermi level. It gives ideas about system characteristics. We often encounter pseudogaps near Fermi level in DOS ...
10
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1answer
179 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 ...
10
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2answers
202 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
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1answer
161 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
93 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
192 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
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1answer
112 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
134 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
293 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 ...
14
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2answers
199 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 ...