plasma frequency

Total energy, geometry optimization, DFT+U, spin....

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bahaar
Posts: 30
Joined: Mon Apr 18, 2011 9:18 am

plasma frequency

Post by bahaar » Wed Nov 23, 2011 8:52 pm

Hello
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 differnt 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 formula of wp 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 is correspond approximately to other theory results in different papers. please help me to solve it.

Thanks a lot.

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