A bug with Rh?

Posted on : February 02, 2018 (Fri) 23:05:07

by Vitaliy

The problem appeared with half-Heusler phase ZrNiSn where Ni is substituted by Rh, the Fermi level should be shifted to the valence band, while it goes deeper into the conduction band. For higher concentrations (>=5%) it looks fine. It doesn't depend on the type of potential, nmag/mag, etc. Moreover if you change Zr for Hf - the picture will be the same. I have tried the same system in SPRKKR code and it is fine with low Rh concentrations - Fermi level in the valence band. Something wrong with Rh specie. Here is the inp file:
c---------------------------------
log data/ZrNiRhSn_003 fcc 11.570861678004535147392290249433,,,,,,
0.010 1.1 srals gga91 mag 2nd
update 2 3000 0.010
4
Ni 2 0 0 2 28 97.0
45 3.00
Zr 1 0 0 2 40 100
Sn 1 0 0 2 50 100
Vac 1 0 0 0 0 100
4
0.0 0.0 0.0 Ni
0.25 0.25 0.25 Sn
0.5 0.5 0.5 Vac
0.75 0.75 0.75 Zr
c---------------------------------
log data/ZrNiRhSn_003 fcc 11.570861678004535147392290249433,,,,,,
0.001 1.1 srals gga91 mag 2nd
update 9 3000 0.010
4
Ni 2 0 0 2 28 97.0
45 3.00
Zr 1 0 0 2 40 100
Sn 1 0 0 2 50 100
Vac 1 0 0 0 0 100
4
0.0 0.0 0.0 Ni
0.25 0.25 0.25 Sn
0.5 0.5 0.5 Vac
0.75 0.75 0.75 Zr
c---------------------------------
dos data/ZrNiRhSn_003 fcc 11.570861678004535147392290249433,,,,,,
0.001 1.1 srals gga91 mag 2nd
update 9 3000 0.010
4
Ni 2 0 0 2 28 97.0
45 3.00
Zr 1 0 0 2 40 100
Sn 1 0 0 2 50 100
Vac 1 0 0 0 0 100
4
0.0 0.0 0.0 Ni
0.25 0.25 0.25 Sn
0.5 0.5 0.5 Vac
0.75 0.75 0.75 Zr