<br><br>On Sunday, January 11, 2015, Peram sreenivasa reddy <<a href="mailto:peramsreenivas@gmail.com">peramsreenivas@gmail.com</a>> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div><div>Dear Peter Blaha Sir,<br><br></div>Thank you very much for your explanation.<br><br></div>Will it have effect on the Ground state and physical properties of the system?.<br><br></div><div> I want to study the pressure effect (studies under compression) on my present system. <br><br></div>Can i proceed with the present calculations for compression studies?<br><br></div>Thanking you ...<br><div><br> <br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Sun, Jan 11, 2015 at 4:28 PM, Peter Blaha <span dir="ltr"><<a href="javascript:_e(%7B%7D,'cvml','pblaha@theochem.tuwien.ac.at');" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">During initialization (or later in case.outputst we list the following table:<br>
<br>
For instance for an Fe atom you may find values similar as (depending on your RMT);<br>
<br>
E-up(Ry) E-dn(Ry) Occupancy q/sphere core-state<br>
1S -514.095040 -514.094275 1.00 1.00 1.0000 T<br>
2S -60.041559 -59.960081 1.00 1.00 1.0000 T<br>
2P* -51.735114 -51.674397 1.00 1.00 1.0000 T<br>
2P -50.818454 -50.755970 2.00 2.00 1.0000 T<br>
3S -6.799995 -6.610350 1.00 1.00 0.9972 T<br>
3P* -4.383762 -4.196663 1.00 1.00 0.9920 F<br>
3P -4.271030 -4.084851 2.00 2.00 0.9913 F<br>
3D* -0.475683 -0.307332 2.00 2.00 0.8723 F<br>
3D -0.464949 -0.297118 2.50 0.00 0.8819 F<br>
4S -0.376342 -0.307758 1.00 0.50 0.1768 F<br>
<br>
>From the q/sphere column you can see how localized a certain state is.<br>
<br>
It means for instance: If you have ONE fe-3d electron, you find a Fe-3d charge<br>
(or a corresponding DOS value at EF) of only 0.88 electrons, but 0.12 will be<br>
in the interstitial.<br>
However, if you have ONE 4s electron, the Fe-4s charge will be only 0.18 e, but<br>
82 e will be in the interstital.<br>
<br>
So your large interstital DOS just means that there are los of "delocalized electrons"<br>
at EF, and you have to find out (by the analysis I indicated above) to which electrons<br>
it corresponds.<br>
<br>
PS: The values above are for free neutral atoms. Unfortunately, in solids the wavefunctions can<br>
contract/expand (depends e.g on the charge state) and these ratios can change by some<br>
fraction.<br>
<br>
<br>
<br>
Am 10.01.2015 um 15:14 schrieb Peram sreenivasa reddy:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span>
Dear Wien2k,<br>
<br>
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.<br>
<br>
for total compound (X2YZ) 30.95 (states/Ry)<br>
For X 16.49 (States/Ry)<br>
For Y 4.46 (States/Ry)<br>
For Z 0.38 (States/Ry)<br>
for interstitial 9.62 (States/Ry)<br>
<br>
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?.<br>
<br>
Please give suggestions..<br>
<br>
Thank you very much in advance.<br>
<br>
<br>
--<br></span>
/P.V.SREENIVASA REDDY/<br>
/Research Scholar<br>
Department of Physics /<br>
/Indian Institute of Technology/<br>
/Hyderabad/<br>
<br>
<br>
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-- <br>
------------------------------<u></u>-----------<br>
Peter Blaha<br>
Inst. Materials Chemistry, TU Vienna<br>
Getreidemarkt 9, A-1060 Vienna, Austria<br>
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</blockquote></div><br><br clear="all"><br>-- <br><div><i>P.V.SREENIVASA REDDY</i><br><i>Research Scholar<br>Department of Physics </i><br><div><i>Indian Institute of Technology</i></div><div><i>Hyderabad</i></div></div>
</div>
</blockquote>