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<DIV>Dear ali kazempour: <BR>Now you have got the band structure and el-ph coupling constant from your DFT calculations, MAYBE self-energy of the electrons due to el-ph coupling can lead the band structure closer to realistics. But these things are so complicated for me to give you detailed descriptions derectly, and you can refer to some books on solid state theory for related solutions(e.g. semi-classical approximation). <BR>Best Wishes! <BR>Yours Sincerely <BR>L.F.Huang <BR><BR></FONT><FONT color=#444444>> Date: Mon, 19 Oct 2009 02:24:01 -0700 (PDT) <BR></FONT><FONT color=#444444>> From: ali kazempour <BR></FONT><FONT color=#444444>> Subject: [Pw_forum] elctron-phonon <BR></FONT><FONT color=#444444>> To: pw <BR></FONT><FONT color=#444444>> Message-ID: <BR></FONT><FONT color=#444444>> Content-Type: text/plain; charset="us-ascii" <BR></FONT><FONT color=#444444>> <BR></FONT><FONT color=#444444>> Hi all <BR></FONT><FONT color=#444444>> I am studying the defect induced level in Ionic semiconductor like TiO2 and ZnO. In this material the coupling between electron and phonon is very strong specially when a defect forms in these materials. <BR></FONT><FONT color=#444444>> But by LDA and GGA normally we predict wrong defect level for them. I am in initial steps and Don't know whether the electron-phonon calculation help to predict and obtain correct defect level or not? I saw exampl07 is about electron-phonon coupling that at last prepare the lambda Vs. broadening , But I Don't know how to connect them to defect level? could anyone help me how can I use el-ph calculation to improve the levels? <BR></FONT><FONT color=#444444>> thanks a lot <BR></FONT><FONT color=#444444>> <BR></FONT><FONT color=#444444>> Ali Kazempour <BR></FONT><FONT color=#444444>> Physics department, Isfahan University of Technology <BR></FONT><FONT color=#444444>> 84156 Isfahan, Iran. Tel-1: +98 311 391 3733 <BR></FONT><FONT color=#444444>> Fax: +98 311 391 2376 Tel-2: +98 311 391 2375 <BR><BR>------ <BR>====================================================================== <BR>L.F.Huang(黄良锋) ph.D candidate <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) <BR>====================================================================== <BR></DIV></FONT></A></FONT></FONT></div>
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