[Wien] Band gap (TiC)

[Stefaan Cottenier]

> Any body can help me to find the band gap of TiC(supercell(2x2x2)) with
> one carbon atom missing. Here is the input file Case.scf.

You could plot the DOS to find out whether this is a semiconductor at  
all. And please remember that this mailing list is not a target at  
which you can shoot endlessly, observing what answers it fires back.  
You should first do some thinking yourself. It might be useful to  
reread the Netiquette at http://www.wien2k.at/reg_user/mailing_list/

Stefaan


>
> Thanks in advance.
>
> :POT  : POTENTIAL OPTION   14
> :LAT  : LATTICE CONSTANTS= 16.71493 16.71493 16.71493    1.571    1.571
> 1.571
> :VOL  : UNIT CELL VOLUME =    1167.49141
>
>
>             ---------
>
>        NUMBER OF ATOMS IN UNITCELL  =   4
>        SUBSTANCE:
> TiC
>
>        LATTICE                      = F
>
>
>  NUMBER OF K-POINTS:          47
> :GMA  : POTENTIAL AND CHARGE CUT-OFF  12.00 Ry**.5
>          Bandranges (emin - emax):
> :BAND   :  54    0.467191    0.522104
> :BAND   :  55    0.467191    0.612125
> :BAND   :  56    0.468139    0.612125
> :BAND   :  57    0.516114    0.612125
> :BAND   :  58    0.525543    0.616499
> :BAND   :  59    0.534628    0.646338
> :BAND   :  60    0.539765    0.649243
> :BAND   :  61    0.643952    0.682006
> :BAND   :  62    0.667820    0.740223
> :BAND   :  63    0.677218    0.794857
> :BAND   :  64    0.684624    0.813439
> :BAND   :  65    0.773169    0.838471
> :BAND   :  66    0.802812    0.846058
> :BAND   :  67    0.802812    0.915662
> :BAND   :  68    0.850223    0.921911
> :BAND   :  69    0.859228    0.927612
>         Energy to separate low and high energystates:    0.17792
>
>
> :NOE  : NUMBER OF ELECTRONS          = 124.000
>
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.72312
>
>
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>



-- 
Stefaan Cottenier
Instituut voor Kern- en Stralingsfysica
K.U.Leuven
Celestijnenlaan 200 D
B-3001 Leuven (Belgium)

tel: + 32 16 32 71 45
fax: + 32 16 32 79 85
e-mail: stefaan.cottenier at fys.kuleuven.be


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