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<div>Dear Li Niu:
<BR>
Isotopes of one given element have the same chemical properties that is to say the same electronic structure,
<BR>
so the electrons of the isotopes are the same from each other, and the only thing different is the MASS of the
<BR>
atom.So you only need to give the corresponding mass of the isotopic atom which you want to substitute.
<BR>
In addition, are you calculating critical superconducting temperature? If you are, and your system is compound,
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then you can calculate the isotope effect of every type of atom by this substitution, the formula of which is:
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-d(logTc)/d(logm),
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you can refer to the paper for details:
<BR>
Matteo Calandra and Francesco Mauri, "Theoretical Explanation of Superconductivity in C6Ca" PRL 95 237002(2005)
<BR>
<BR>
Yours Sincerely
<BR>
L.F.Huang
<BR>
<BR>
</FONT><FONT color=#444444>> Date: Thu, 18 Dec 2008 14:58:29 +0800 (CST)
<BR>
</FONT><FONT color=#444444>> From: li niu
<BR>
</FONT><FONT color=#444444>> Subject: [Pw_forum] calculation about isotope substitution
<BR>
</FONT><FONT color=#444444>> To: <A href=mailto:pw_forum@pwscf.org>pw_forum@pwscf.org</A>
<BR>
</FONT><FONT color=#444444>> Message-ID:
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</FONT><FONT color=#444444>> Content-Type: text/plain; charset="utf-8"
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</FONT><FONT color=#444444>>
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</FONT><FONT color=#444444>> Dear Pwscf user,
<BR>
</FONT><FONT color=#444444>> ?
<BR>
</FONT><FONT color=#444444>> I'm a PWSCF user from China. I want to calculate the influence of isotope substitution on the phonon modes. But I don?t know how to implement it?Any help will be appreciated.
<BR>
</FONT><FONT color=#444444>> ?
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</FONT><FONT color=#444444>> So many thanks in advance!
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</FONT><FONT color=#444444>> ?
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</FONT><FONT color=#444444>> Best Regards,
<BR>
</FONT><FONT color=#444444>>
<BR>
</FONT><FONT color=#444444>> Li Niu
<BR>
</FONT><FONT color=#444444>> Ph.D. Candidate,
<BR>
</FONT><FONT color=#444444>> Center for Composite Materials,
<BR>
</FONT><FONT color=#444444>> Harbin Institute of Technology,
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</FONT><FONT color=#444444>> Harbin, Heilongjiang, 150080, China
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<BR>
------
<BR>
======================================================================
<BR>
L.F.Huang(黄良锋) <A href=mailto:lfhuang@theory.issp.ac.cn>lfhuang@theory.issp.ac.cn</A>
<BR>
======================================================================
<BR>
Add: Research Laboratory for Computational Materials Sciences,
<BR>
Instutue of Solid State Physics,the Chinese Academy of Sciences,
<BR>
P.O.Box 1129, Hefei 230031, P.R.China
<BR>
Tel: 86-551-5591464-328(office)
<BR>
Fax: 86-551-5591434
<BR>
Web: <A href=http://theory.issp.ac.cn target=_blank>http://theory.issp.ac.cn</A</FONT><FONT color=#444444>> (website of our theory group)
<BR>
<A href=http://www.issp.ac.cn target=_blank>http://www.issp.ac.cn</A</FONT><FONT color=#444444>> (website of our institute)
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======================================================================
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