[Wien] Projecting DOS onto cubic D-eg and D-t2g orbitals

Thomas Claesson tcl at kth.se
Thu Jun 29 14:41:22 CEST 2006


Dear Wien users and developers!

I am calculating NiO in the AF-II configuration with this rhombohedral
structure file:

NiO
R   LATTICE,NONEQUIV. ATOMS  3
MODE OF CALC=RELA
  5.605236  5.605236 27.459934 90.000000 90.000000 90.000000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 2
Ni1        NPT=  781  R0=0.00050000 RMT=    2.0000   Z: 28.0
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
Ni2        NPT=  781  R0=0.00050000 RMT=    2.0000   Z: 28.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.25000000 Y=0.25000000 Z=0.25000000
          MULT= 2          ISPLIT= 4
      -3: X=0.75000000 Y=0.75000000 Z=0.75000000
O          NPT=  781  R0=0.00050000 RMT=    1.7500   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  12      NUMBER OF SYMMETRY OPERATIONS

With the LSDA+U orbital potential I have managed to get DOS results
similar to what has been published in the litterature, for instance PRB
60, 10763. In the litterature it is common practise to display not only
the DOS projected onto different atomic sites, but also projected onto the
CUBIC Ni orbitals, D-eg and D-t2g. My question is: is there any way I can
compare my DOS results for this rhombohedral structure with results
projected onto the D-eg and D-t2g orbitals in cubic symmetry? Just naively
setting ISPLIT = 2 and calculating partial DOS doesn't seem right.

Any suggestsions are welcome!

Thanks for your replies!

Best regards,
Thomas Claesson





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