[Wien] High lying d-bands

[Peter Blaha]

You can "missuse" LDA+U to move these d-levels down.

You need to setup a spin-polarized calculation (although this semiconductor
is nonmagnetic,eventually use    runsp_c_lapw )
This should work out fine.

You can also try and put them into the core (simply "add" theses states to 
case.inc, reduce NE (since there are no d-electrons in the valence anymore)
and remove the d-LO from case.in1 (the d-Energy-parameter must be far away
from the real d-eigenvalues, eg. at 1.0 Ry fixed)
This would completely remove any "hybridization with these d-states, but
it will lead to a large "charge-leackage", so I would NOT recommend this option.

 

>  Does anyone know if there is a way in Wien2k to selectively move down (Zakharov, Cohen, Louie: P.R.B 50,10780 (1994)) high-lying semiconductor d-levels, or put them into the core? The effect of high lying d-levels is caused by the well-known LDA underbinding of d-levels (Aryasetiawan: P.R.B 54,17564 (1996), Cervantes, Cohen: P.R.B 54,17585 (1996), Delin: P.R.B 65,153205-1 (2002)).
> 
>  As far as I can see, the use of the core-valence separating energy does not allow me to pick out the d-levels individually. 
> 
>  I have attached the case.struct file for an example with HgTe, where I used
>  
> GGA-96 with cut-off energy -6.0 Ry
> 
> run_lapw -so -ec 0.0001 -NI
> 
> and Tasks>>Bandstructure with 
> x spaghetti -so
> 
> Best regards
> Asta Villanger
> 
> 
> case.struct file:
> HgTe                                                                           
> F   LATTICE,NONEQUIV.ATOMS:  2                                                 
> MODE OF CALC=RELA unit=bohr                                                    
>  12.264330 12.264330 12.264330 90.000000 90.000000 90.000000                   
> ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
>           MULT= 1          ISPLIT= 2
> Hg1        NPT=  781  R0=0.00010000 RMT=    2.5700   Z: 80.0                   
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM   2: X=0.25000000 Y=0.25000000 Z=0.25000000
>           MULT= 1          ISPLIT= 2
> Te1        NPT=  781  R0=0.00010000 RMT=    2.5700   Z: 52.0                   
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>   24      NUMBER OF SYMMETRY OPERATIONS
>  1 0 0 0.0000000
>  0-1 0 0.0000000
>  0 0-1 0.0000000
>        1
>  1 0 0 0.0000000
>  0 0-1 0.0000000
>  0-1 0 0.0000000
>        2
>  0 1 0 0.0000000
> -1 0 0 0.0000000
>  0 0-1 0.0000000
>        3
>  0 0 1 0.0000000
> -1 0 0 0.0000000
>  0-1 0 0.0000000
>        4
>  0 1 0 0.0000000
>  0 0-1 0.0000000
> -1 0 0 0.0000000
>        5
>  0 0 1 0.0000000
>  0-1 0 0.0000000
> -1 0 0 0.0000000
>        6
>  0-1 0 0.0000000
>  1 0 0 0.0000000
>  0 0-1 0.0000000
>        7
>  0 0-1 0.0000000
>  1 0 0 0.0000000
>  0-1 0 0.0000000
>        8
> -1 0 0 0.0000000
>  0 1 0 0.0000000
>  0 0-1 0.0000000
>        9
> -1 0 0 0.0000000
>  0 0 1 0.0000000
>  0-1 0 0.0000000
>       10
>  0-1 0 0.0000000
>  0 0-1 0.0000000
>  1 0 0 0.0000000
>       11
>  0 0-1 0.0000000
>  0-1 0 0.0000000
>  1 0 0 0.0000000
>       12
>  0 0 1 0.0000000
>  0 1 0 0.0000000
>  1 0 0 0.0000000
>       13
>  0 1 0 0.0000000
>  0 0 1 0.0000000
>  1 0 0 0.0000000
>       14
> -1 0 0 0.0000000
>  0 0-1 0.0000000
>  0 1 0 0.0000000
>       15
> -1 0 0 0.0000000
>  0-1 0 0.0000000
>  0 0 1 0.0000000
>       16
>  0 0 1 0.0000000
>  1 0 0 0.0000000
>  0 1 0 0.0000000
>       17
>  0 1 0 0.0000000
>  1 0 0 0.0000000
>  0 0 1 0.0000000
>       18
>  0 0-1 0.0000000
>  0 1 0 0.0000000
> -1 0 0 0.0000000
>       19
>  0-1 0 0.0000000
>  0 0 1 0.0000000
> -1 0 0 0.0000000
>       20
>  0 0-1 0.0000000
> -1 0 0 0.0000000
>  0 1 0 0.0000000
>       21
>  0-1 0 0.0000000
> -1 0 0 0.0000000
>  0 0 1 0.0000000
>       22
>  1 0 0 0.0000000
>  0 0 1 0.0000000
>  0 1 0 0.0000000
>       23
>  1 0 0 0.0000000
>  0 1 0 0.0000000
>  0 0 1 0.0000000
>       24
> 
> 
> 
> 
> 


                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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