[Wien] Bandstructure calculation of Bi

[Carrier, Pierre]

Dear Jakob,

For Bismuth, I would suggest to verify the effect of the p1/2 local orbital in your A7 bulk Bi structure. 
We recently did several calculations of the spin-orbit splitting for anion Bi in zinc-blende III-Bi. The fine structure of atomic Bi is of the order of 1968meV. In the bulk of III-Bi, for instance in zinc-blende GaBi, the spin-orbit splitting is of the order of 1928 meV with LAPW. If one adds the p1/2 local orbital the spin-orbit splitting increases to 2150 meV (so the correction could be of the order of ~200 meV for Bismuth compounds). This is due to the VBM charges that are mostly anion p-type, so the choice of the basis (local p1/2 orbitals to be included or not) will affect the result. In your case, for A7 bulk-Bi, I guess you would need to determine the band character at the VBM and see how the p1/2 local orbital affect the results. 

In practice, to add the p1/2 local orbital, you need to double the line for the l=1 orbital in <case>.in1[c] and then follow the comments in the file <case>.inso. Then, check in the <case>.scf for the words LOCAL ORBITAL... For details on the p1/2 local orbitals and spin-orbit coupling, read the very helpful documents on the Wien2k web page: http://www.wien2k.at/reg_user/textbooks/ 
and/or feel free to take a look at cond-mat/0403409 (in Phys. Rev. B, soon) for details about the settings and methods we used for our calculations.

Ciao!
Pierre

___________________________________
Pierre Carrier
National Renewable Energy Lab.
1617 Cole Boulevard
Golden, CO 80401
email: pierre_carrier at nrel.gov
phone: 303-384-6273
fax:   303-384-6432
http://www.nrel.gov/cms/pierre.html


-----Original Message-----
From: wien-admin at zeus.theochem.tuwien.ac.at
[mailto:wien-admin at zeus.theochem.tuwien.ac.at]On Behalf Of Jakob B.
Wagner
Sent: Wednesday, June 02, 2004 6:06 AM
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] Bandstructure calculation of Bi


Hi all

I'm working on bandstructure calculation on semimetallic Bi with the A7
structure.
According to X. Gonze (PRB v41, p11827 (1990)) is the spin-orbit coupling in
Bi significant and band-splitting is observed around the Gamma-point.
I have tried to add a relativitic local orbital and running the scf-cycle
including the spin-orbit interaction, but without any observable changes in
the bandstructure compared to the one cacluated without spin-orbit
interaction.

Does anyone have any experience with calculations on bismuth or knowledge of
a step by step tutorial dealing with spin-orbit coupling calculations in
Wien2k to rule out some of the (stupid) mistakes I'm fighting with?

Jakob

------------------------------------------

Jakob B. Wagner, Ph.D.
FHI-MPG Berlin

----------------------key:1-0.0735-11600-23.05:fhi--------------------

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