[Wien] REG: Fermi fermi velocity

[Swetarekha Ram]

Dear Prof. Blaha and Wien2k users,

I am trying to calculate the Fermi surface properties, like Fermi
velocity, conductivity and plasma frequency.
Many people calculated these properties for each band, and they have
reported the values (PRB,73(2006)205102.).
I want to calculate the same properties.
I am not able to calculate these properties.
Can any one suggest me to calculate the above mentioned properties?

[Peter Blaha]

Try the BOLTZTRAP code (link from "unsupported software").

Post by Swetarekha Ram
Dear Prof. Blaha and Wien2k users,
I am trying to calculate the Fermi surface properties, like Fermi
velocity, conductivity and plasma frequency.
Many people calculated these properties for each band, and they have
reported the values (PRB,73(2006)205102.).
I want to calculate the same properties.
I am not able to calculate these properties.
Can any one suggest me to calculate the above mentioned properties?
--
Swetarekha Ram,
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

[swati chaudhury]

hi swetarekha,
???? may I know who is your guide? I am also wien user from hyderabad. I will be thankful if you kindly inform me about your dept and guide.
regards
swati

From: Swetarekha Ram <swetarekharam at gmail.com>
To: wien at zeus.theochem.tuwien.ac.at
Sent: Tuesday, 21 February 2012 11:26 AM
Subject: [Wien] REG: Fermi fermi velocity


Dear Prof. Blaha and Wien2k users,

I am trying to calculate?? the Fermi surface properties, like Fermi velocity, conductivity and plasma frequency.
Many people calculated these properties for each band, and they have reported the values (PRB,73(2006)205102.).
I want to calculate the same properties.
?I am not able to calculate these properties.
Can any one suggest me? to calculate the above mentioned properties?

?????????????????
??????????
--
Swetarekha Ram,


_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120221/ad44db98/attachment.htm>

[EGUCHI Gaku]

Hello,

I put my memo taken when I installed BoltzTraP.
-------------
1. Make a folder in wherever one like.

2. Make (or Copy) the case.intrans, case.struct, case.energy (or
case.energyso if the calculation includes spin-orbit) in the folder.

3. Name the files to the same of the folder.

4. Change the case.intrans
4-1. Fermi Energy
4-2. NOCALC --> CALC

5. On the terminal, execute `x_trans' with the option `-c' and `-so (if
the calculation includes spin-orbit)'.
(Command:`.../boltztrap-1.2.1/src/x_trans BoltzTraP -c -so')

6. Several files are generated:
case.trace --> main results
case.condtens --> conductivity tensor?
case.halltens --> hall tensor?
case.transdos --> DOS of each spin?

7. From the case.trace, pick up `s/t' (s/t=n*e^2/m).

8. SUPPOSING the spheric Fermi surface, calculate kF=(3*pi^2*n)^(1/3)
and vF=hbar*kF/m.
--------------

All we have to know beforehand is the effective mass of electrons. I
don't know other
way, which is more smart and sophisticated ones, and I believe you know
when the supposition fails.

If someone knows more appropriate way, I'm happy if the person post it.

Best,
Gaku Eguchi

Post by Swetarekha Ram
Dear Prof. Blaha and Wien2k users,
I am trying to calculate the Fermi surface properties, like Fermi
velocity, conductivity and plasma frequency.
Many people calculated these properties for each band, and they have
reported the values (PRB,73(2006)205102.).
I want to calculate the same properties.
I am not able to calculate these properties.
Can any one suggest me to calculate the above mentioned properties?
--
Swetarekha Ram,
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

--
------------------------------------------------------------------------
Gaku Eguchi
Department of Physics, Graduate School of Science, Kyoto University
Oiwake-cho, Kitashirakawa, Sakyou-ku, Kyoto 606-8502, Japan
Laboratory TEL : [phone]
E-mail : geguchi at scphys.kyoto-u.ac.jp
http://www.ss.scphys.kyoto-u.ac.jp/index.html.en
------------------------------------------------------------------------

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120222/23e20f6b/attachment.htm>