[Wien] Optical properties

[Peter Blaha]

> Dear all,
> I will appreciate some clarifications on the calculation of optical 
> properties of half metal in which the majority (spin up) channel is 
> semiconducting and metallic in the spin down channel. After calculating 
> optic -up(-dn) the following steps were followed. (i) For spin down 
> (metallic) channel: Calculate joint -dn (with switch 6); 

Before the next step, look into the case.outputjointup file and write 
down the plasma frequency. It gets overwritten by switch 4.

Calculate joint
> -dn (with switch 4)
> *_Question_*:How can the intraband and interband contributions be 
> extracted  separately for this metallic spin down channel?
> (ii) For the semiconducting spin up channel, switch 4 was used to 
> calculate joint -up.
> _*Question*_: Where are the interband contributions written or does the 
> new outcome overwrite the earlier one?
> (iii) joint-updn_lapw
> _*Question*_: Is it necessary to use switch 6 in inkram, since we have 
> both semiconducting and metallic channels mixed in (iii) above? If 1 is 
> used in line 3 of inkram, shall we regard the outcome of x kram  as 
> 'sum' of both intraband and interband transitions?

What is "switch 6" in inkram ???
Use 1 in the 3rd line and the result is the sum of up+dn when you 
provide the proper plama frequency (please checkout the comments how one 
calculates the plasmafrequency in spin-pol. calc in the UG (sec. kram).

> 
> Thanks for your kind assistance.
> 
> Chukwuemeka Okoye
> /------------------------------
> Chukwuemeka M I *Okoye*
> /
> /Department of Physics and Astronomy,
> /
> /University of Nigeria,
> /
> /Nsukka, Enugu State,
> /
> /Nigeria/
> Telephone: +234 7038766990
> E-mail: cmi.okoye at unn.edu.ng <mailto:cmi.okoye at unn.edu.ng>
> 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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