Optical Properties: DFT, Pseudopotential, Plasma Frequency, Transmission

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SUMMARY

This discussion focuses on calculating the optical properties of the SrS compound using Density Functional Theory (DFT) with HGH pseudopotentials. The main questions addressed are the determination of plasma frequency from peaks in the loss function and the relationship between these peaks and the density of valence electrons. It is concluded that while the highest peak indicates the plasma frequency, other peaks may correspond to transition energies related to different electron densities. The participant also notes a discrepancy in plasma energy calculations, suggesting a need for a higher electron count to align with theoretical results.

PREREQUISITES
  • Understanding of Density Functional Theory (DFT)
  • Familiarity with pseudopotentials, specifically HGH pseudopotentials
  • Knowledge of optical properties and plasma frequency calculations
  • Basic grasp of loss function analysis in optical spectroscopy
NEXT STEPS
  • Research the relationship between loss function peaks and plasma frequency determination
  • Study the role of valence electron density in optical property calculations
  • Explore advanced DFT techniques for accurate optical property predictions
  • Investigate discrepancies in plasma energy calculations across different theoretical frameworks
USEFUL FOR

Researchers and students in materials science, particularly those focused on optical properties, computational chemistry, and solid-state physics.

bahaar
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Hello

1- I calculate optical properties of a pure compound in framework of DFT with pseudopotential by software. I get several picks in loss function. Does only the highest , determine plasma frequency or all of them with different density of valence electrons?

2-can we conclude the picks of the ε1 always show the maximum of transmisson?

Thanks
 
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Hi
Perhaps i should clear more my question. Please guide me.
I calculate the optical properties of SrS compound.I have two question:
1. In the loss function, there are several picks. I want determine plasma frequensy. Does only the highest pick show position of plasma freqeuncy and other picks show transition energies? can we tell the other picks are plasma frequencies correspond to different densities of valence electrons?
2. I used HGH pseudopotentials. 10 electrons of [38]Sr and 6 electrons of [16]S are used as valences electrons in these psedopotentials. So i plus these two values (10+6=16) and divide to two atoms's volume (1/4 volume of cell) and used the

wp =√(ne2/ε0m) to get plasma energy, but this value is 7-8ev less than plasma energy that achieved from highest pick in loss function.These means i must use approximately 30 electrons to calcuate n=density of valence electrons . The plasma energy of highest pick are correspond approximately to other theory results in different papers. please help me to solve it.
Thanks a lot.
 
You are talking about peaks (not picks)?
Maybe this article is helpful:
http://www.sciencedirect.com/science/article/pii/0038109882905555
 
Hi.
Yes my means was peak. It is really embarrassing:blushing:.
Thanks a lot for your reply:biggrin:.
 

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