[Wien] d-eg orbitals are not effected by applying Ueff

venkatesh chandragiri venkyphysicsiitm at gmail.com
Sat Jan 28 01:21:33 CET 2017


Dear Prof. Pieper,

the answers are as follows,

*I understand that this is an alloy? If yes, what kind of supercell do you
use to model the system?*

I do not used any supercell configuration. The case.struct file contains
the two atoms as given below.

*Are these t2g and eg symmetries actually present in all possible
configurations within the alloy (probably not)? Is it possible that the
symmetry you artificially impose is at the bottom of this?*

Experimentally, at room temperature, we have refined the crystal structure
of the Co50Ga50 alloy and the same used for the generating the case.struct.
I do not understand the your meaning of " all possible configurations ".


*Why do you believe that U should act in the same way on different
symmetries? Could it be that localizing t2g pays off much better than eg?*

I do not have experience before on the DFT +U studies, but have seen in
literature that one could create artifical energy gap by applying U in
order to explain the insulating behaviour of few oxides. It would be
helpful for me, if you provide me some references where the localizing t2g
pays off much better than eg by applying U.


*Did you try other configurations / supercells / symmetries? *

I tried DFT + SO + U , but this also leads to the same feature in DOS like
DFT + U case. No supercells are tried. Could you please suggest me next
step or possible configurations so that I can give a try.

thanks for your reply and looking forward to your help

venkatesh


=========== Co50Ga50.struct ===========

Co50Ga50

P   LATTICE,NONEQUIV.ATOMS:  2 221_Pm-3m

MODE OF CALC=RELA unit=bohr

  5.438632  5.438632  5.438632 90.000000 90.000000 90.000000

ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 2
Ga1        NPT=  781  R0=0.00005000 RMT=    2.2400   Z: 31.0

LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   2: X=0.50000000 Y=0.50000000 Z=0.50000000
          MULT= 1          ISPLIT= 2
Co1        NPT=  781  R0=0.00005000 RMT=    2.3500   Z: 27.0

LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
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      47
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      48
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