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

[Peram sreenivasa reddy]

Dear Peter Blaha Sir,

Thank you very much for your explanation.

Will it have effect on the Ground state and physical properties of the
system?.

 I want to study the pressure effect (studies under compression) on my
present system.

Can i proceed with the present calculations for compression studies?

Thanking you ...



On Sun, Jan 11, 2015 at 4:28 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> 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
> -----------------------------------------
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>



-- 
*P.V.SREENIVASA REDDY*

*Research ScholarDepartment of Physics *
*Indian Institute of Technology*
*Hyderabad*
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