[Wien] (no subject)

[Krishnaveni. S]

*Hi wien2k users *

*I have been working on a full Heusler alloy Ru2TiSi. Number of valence
electrons are 24 and magnetic moment is zero. So, I performed a calculation
without spin polarization. I observed that there was a very small DoS (0.33
/Ry)crossing at fermi level,they were due to d electron levels of
transition metals. *

*Then, I performed spin polarization calculation. This time dos in spin
up(0.16 /Ry) plus dos in spin down (0.17 /Ry) was equal to Dos of no spin
polarized calculation. However, magnetic moment was equal to 0.00001 per
unit cell.*

*I then applied U for both TM, the result was MM=0.0000. Spin up and spin
down looks similar with energy gap of 0.17eV.*

*Now, I wish to try GGA+U. My question though: "Is it possible to do GGA+U
in no spin polarization or could I consider that that the above material in
GGA+U is a semi conductor?"  *

*Can some one help me clarify this?*

*Regards*


-- 
Thanks and regards

Krishnaveni Parthasarathy
8939675012
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