[Wien] Reg: How to comment on the more interstitial DOS value at the fermi level

[Peter Blaha]

During initialization (or later in case.outputst we list the following table:

For instance for an Fe atom you may find values similar as (depending on your RMT);

           E-up(Ry)      E-dn(Ry)   Occupancy   q/sphere  core-state
   1S    -514.095040   -514.094275  1.00  1.00    1.0000  T
   2S     -60.041559    -59.960081  1.00  1.00    1.0000  T
   2P*    -51.735114    -51.674397  1.00  1.00    1.0000  T
   2P     -50.818454    -50.755970  2.00  2.00    1.0000  T
   3S      -6.799995     -6.610350  1.00  1.00    0.9972  T
   3P*     -4.383762     -4.196663  1.00  1.00    0.9920  F
   3P      -4.271030     -4.084851  2.00  2.00    0.9913  F
   3D*     -0.475683     -0.307332  2.00  2.00    0.8723  F
   3D      -0.464949     -0.297118  2.50  0.00    0.8819  F
   4S      -0.376342     -0.307758  1.00  0.50    0.1768  F

 From the q/sphere column you can see how localized a certain state is.

It means for instance: If you have ONE fe-3d electron, you find a Fe-3d charge
(or a corresponding DOS value at EF) of only 0.88 electrons, but 0.12 will be
in the interstitial.
However, if you have ONE 4s electron, the Fe-4s charge will be only 0.18 e, but
82 e will be in the interstital.

So your large interstital DOS just means that there are los of "delocalized electrons"
at EF, and you have to find out (by the analysis I indicated above) to which electrons
it corresponds.

PS: The values above are for free neutral atoms. Unfortunately, in solids the wavefunctions can
contract/expand (depends e.g on the charge state) and these ratios can change by some
fraction.



Am 10.01.2015 um 15:14 schrieb Peram sreenivasa reddy:
> Dear Wien2k,
>
> I am working on the Heusler compound. My compound is like X2YZ  type. In the density of states (DOS) calculations i got the values as bellow at the fermi level.
>
> for total compound (X2YZ)   30.95 (states/Ry)
> For X                                  16.49 (States/Ry)
> For Y                                   4.46 (States/Ry)
> For Z                                    0.38 (States/Ry)
> for interstitial                         9.62 (States/Ry)
>
>    Here my question is that the DOS value from the interstitial region is more (it is more than Y and Z atoms contribution). How can i comment on this value?.
>
> Please give suggestions..
>
> Thank you very much in advance.
>
>
> --
> /P.V.SREENIVASA REDDY/
> /Research Scholar
> Department of Physics /
> /Indian Institute of Technology/
> /Hyderabad/
>
>
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------