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

[Monodeep Chakraborty]

On Sunday, January 11, 2015, Peram sreenivasa reddy <
peramsreenivas at gmail.com> wrote:

> 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
> <javascript:_e(%7B%7D,'cvml','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
>> <javascript:_e(%7B%7D,'cvml','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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