Recall that the material is a half-metal which is metallic in the
dn-spin channel and semiconducting in the up-spin channel.
When switch 6 is used for the metallic down-spin channel, where is the
x joint -dn output written? Is this output the intraband contribution?
The result is in the output file. According to the WIEN2k convention for
the program joint this is called case.outputjountdn
When switch 4 is subsequently used for the down-spin metallic channel,
and x joint -dn is executed, where is the output stored or does it
overwrite the previous result.?
It overwrites the previous output for switch 6
Switch 6 will not be used for the semiconducting up-spin channel, hence
the plasma frequency(omega_pl(up-spin) will be zero. I do not know if
this is correct.
Yes, I think so.
The expression for the plasma frequency will have only down-spin
contribution.
Yes.
Sincere regards.
Chukwuemeka Okoye
/------------------------------
Chukwuemeka M I *Okoye*
/
/Department of Physics and Astronomy,
/
/University of Nigeria,
/
/Nsukka, Enugu State,
/
/Nigeria/
Telephone: +234 7038766990
E-mail: cmi.ok...@unn.edu.ng <mailto:cmi.ok...@unn.edu.ng>
On Tue, Sep 27, 2022 at 2:42 PM Peter Blaha <peter.bl...@tuwien.ac.at
<mailto:peter.bl...@tuwien.ac.at>> wrote:
> 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.ok...@unn.edu.ng <mailto:cmi.ok...@unn.edu.ng>
<mailto:cmi.ok...@unn.edu.ng <mailto:cmi.ok...@unn.edu.ng>>
>
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--
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Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.at
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