[Wien] {Wien] Fermi levell

Sat Oct 24 20:59:43 CEST 2020

Thanks for the advice and for your valuable guidance.

‫في السبت، 24 أكتوبر 2020 في 6:42 م تمت كتابة ما يلي بواسطة ‪Laurence
Marks‬‏ <‪laurence.marks at gmail.com‬‏>:‬

> You need to think what the structure really is, for instance read
> carefully the paper you cited where they used a supercell. Be a scientist!
>
> ---
> Prof Laurence Marks
> "Research is to see what everyone else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu
>
> On Sat, Oct 24, 2020, 12:35 abderrazek khireddine <aalarrkh at gmail.com>
> wrote:
>
>> This is my case.struct.
>> but, I don't know how to order the vacancies in a supercell. Please help
>> me.
>> Sorry, you asked too much.
>>
>> ‫في السبت، 24 أكتوبر 2020 في 2:29 م تمت كتابة ما يلي بواسطة ‪Laurence
>> Marks‬‏ <‪laurence.marks at gmail.com‬‏>:‬
>>
>>> I did not see the struct; did you order the vacancies in a supercell?
>>> With the wrong ordering the results can be different. In addition, don't be
>>> surprised if Wien2k gives different (better) results than the LMTO code.
>>>
>>> _____
>>> Professor Laurence Marks
>>> "Research is to see what everybody else has seen, and to think what
>>> nobody else has thought", Albert Szent-Gyorgi
>>> www.numis.northwestern.edu
>>>
>>> On Sat, Oct 24, 2020, 07:58 abderrazek khireddine <aalarrkh at gmail.com>
>>> wrote:
>>>
>>>> Firstly, thank you for the answer.
>>>> Secondly, the structure (Sr2ZnP2) is correct, this compound was
>>>> synthesized by "‏Dereck K Wilson et al" , he said that it is semiconductor
>>>> with small gap, here is the reference for Wilson's article.
>>>>
>>>> https://onlinelibrary.wiley.com/doi/full/10.1002/zaac.201100177
>>>> <https://urldefense.com/v3/__https://onlinelibrary.wiley.com/doi/full/10.1002/zaac.201100177__;!!Dq0X2DkFhyF93HkjWTBQKhk!HztjqXZLmyjy901cmOle4tRpmlLTprJWuV-4uYr-QYYBOwC7M9SjIQgwEqA5TTF8-u9wKA$>
>>>> .
>>>> or
>>>> https://doi.org/10.1002/zaac.201100177
>>>> <https://urldefense.com/v3/__https://doi.org/10.1002/zaac.201100177__;!!Dq0X2DkFhyF93HkjWTBQKhk!HztjqXZLmyjy901cmOle4tRpmlLTprJWuV-4uYr-QYYBOwC7M9SjIQgwEqA5TTEWvG4j4A$>
>>>> .
>>>>
>>>> best regardes.
>>>>
>>>> في السبت، 24 أكتوبر، 2020 09:34 Laurence Marks <
>>>> laurence.marks at gmail.com> كتب:
>>>>
>>>>> Expanding on Peter's comment, Sr & Zn are simple 2+ valent atoms with
>>>>> no possibility of anything else. From valence neutrality, Sr2ZnP2 has P in
>>>>> a 3- valence which is plausible.
>>>>>
>>>>> Sr2Zn2P2 has P in a 4- valence state which is unreasonable.
>>>>>
>>>>> 99% probability your struct is wrong.
>>>>>
>>>>> _____
>>>>> Professor Laurence Marks
>>>>> "Research is to see what everybody else has seen, and to think what
>>>>> nobody else has thought", Albert Szent-Gyorgi
>>>>> www.numis.northwestern.edu
>>>>>
>>>>> On Sat, Oct 24, 2020, 03:25 Peter Blaha <pblaha at theochem.tuwien.ac.at>
>>>>> wrote:
>>>>>
>>>>>> As you can easily see from your scf2 file your calculation gives a
>>>>>> metal.
>>>>>>
>>>>>> I can also see that your stochiometry is Sr2Zn2P2, while on your band
>>>>>> structure plot you wrote as header Sr2ZnP2 ???
>>>>>>
>>>>>> Maybe your struct file is wrong .... ???
>>>>>>
>>>>>>
>>>>>> Am 24.10.2020 um 09:56 schrieb
>>>>>> wien-bounces at zeus.theochem.tuwien.ac.at:
>>>>>>
>>>>>> --
>>>>>>
>>>>>> --------------------------------------------------------------------------
>>>>>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>>>>>> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
>>>>>> Email: blaha at theochem.tuwien.ac.at    WIEN2k:
>>>>>> https://urldefense.com/v3/__http://www.wien2k.at__;!!Dq0X2DkFhyF93HkjWTBQKhk!BQzBiP6pPkTbxtaHuLEDSBKCgcpcHUlq53QdGUE6xtRM8T_Gm4Jv_3_k76H3WqAWJ48Yww$
>>>>>> WWW:
>>>>>>
>>>>>> https://urldefense.com/v3/__http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------__;!!Dq0X2DkFhyF93HkjWTBQKhk!BQzBiP6pPkTbxtaHuLEDSBKCgcpcHUlq53QdGUE6xtRM8T_Gm4Jv_3_k76H3WqBtIp4-ZQ$
>>>>>>
>>>>>>
>>>>>> _______________________________________________
>>>>>> Wien mailing list
>>>>>> Wien at zeus.theochem.tuwien.ac.at
>>>>>>
>>>>>> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!BQzBiP6pPkTbxtaHuLEDSBKCgcpcHUlq53QdGUE6xtRM8T_Gm4Jv_3_k76H3WqBl6Rjy9A$
>>>>>> SEARCH the MAILING-LIST at:
>>>>>> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!BQzBiP6pPkTbxtaHuLEDSBKCgcpcHUlq53QdGUE6xtRM8T_Gm4Jv_3_k76H3WqBvREhFqA$
>>>>>>
>>>>> _______________________________________________
>>>>> Wien mailing list
>>>>> Wien at zeus.theochem.tuwien.ac.at
>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>>> <https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!HztjqXZLmyjy901cmOle4tRpmlLTprJWuV-4uYr-QYYBOwC7M9SjIQgwEqA5TTE6Pn5R6g$>
>>>>> SEARCH the MAILING-LIST at:
>>>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>>> <https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!HztjqXZLmyjy901cmOle4tRpmlLTprJWuV-4uYr-QYYBOwC7M9SjIQgwEqA5TTFfpsbGIQ$>
>>>>>
>>>> _______________________________________________
>>>> Wien mailing list
>>>> Wien at zeus.theochem.tuwien.ac.at
>>>>
>>>> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!HztjqXZLmyjy901cmOle4tRpmlLTprJWuV-4uYr-QYYBOwC7M9SjIQgwEqA5TTE6Pn5R6g$
>>>> SEARCH the MAILING-LIST at:
>>>> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!HztjqXZLmyjy901cmOle4tRpmlLTprJWuV-4uYr-QYYBOwC7M9SjIQgwEqA5TTFfpsbGIQ$
>>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> <https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!CrM4HxBKiFi7_YNBYi8J0dlBLiL02EMKfcDA-LkvV62V3sxZbbU0T2dJriM1mXYPIMtoQw$>
>>> SEARCH the MAILING-LIST at:
>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>> <https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!CrM4HxBKiFi7_YNBYi8J0dlBLiL02EMKfcDA-LkvV62V3sxZbbU0T2dJriM1mXb5HJeA8g$>
>>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>>
>> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!CrM4HxBKiFi7_YNBYi8J0dlBLiL02EMKfcDA-LkvV62V3sxZbbU0T2dJriM1mXYPIMtoQw$
>> SEARCH the MAILING-LIST at:
>> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!CrM4HxBKiFi7_YNBYi8J0dlBLiL02EMKfcDA-LkvV62V3sxZbbU0T2dJriM1mXb5HJeA8g$
>>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20201024/f542791e/attachment-0001.htm>