ElecTemp in RPA dielectric function

[Weiqing Zhou]

Hi all,

I calculated optical response of a metal material and use RPA with local field effect to obtain dielectric function. I find the result would change a lot if I set different ElecTemp. I don't understand why the imaginary static dielectric function ( imaginary dielectric function at /Omega=0 ) is not zero when I set ElecTemp = 0.0 eV.
You can check the output with 0K and 300K in attachment.

Best,
Weiqing

[Daniele Varsano]

Dear Wiking,

this is probably becuase your temperature it is not exactly zero.
From the report you can see:

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[X]Electronic Temp. [ev K]: 0.8617E-5 0.1000

and this happens as the system is metallic.
Anyway the values you get at omega=0 it is also affected by the smearing you used:

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 % DmRngeXd
 |   0.10000 |  0.10000 | eV      # [Xd] Damping range
 | % 

you can think to low that value.

Note also that, to have a correct description of the metallic behavior it would be appropriate to add the Drude term in your response function:

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 [WARNING] The system is a metal but Drude term not included.

Best,
Daniele

[Weiqing Zhou]

Dear Daniele,

Thanks for you kind reply!

I add Drude term into dielectric function (by DrudeWXd). For q1 (0,0,0), I find that there appears a very large value around /omega=0 in dielectric function. But for finite q, Drude term makes no difference in dielectric function. Is it right?

Best,
Weiqing

[Daniele Varsano]

Dear Weiqing,
indeed, the Drude term takes into account the term coming for interband transitions in the limit q->0.
For finite q, interband transitions are correctly taken into account in the response function

Best,
Daniele