[Wien] Projected bulk bandstructure
Hi Pblaha, Thank you so much for you immediate reply.I want to put together the slab band structure and corresponding bulk band structure, and then compare the two. If there appears some extra bands other than the well-defined bulk bands, we may perceive these extra bands are closely related to the surface structure from the slab.Then my question is: how I do the 2D-projected bulk band structure, since in wien2k the available band structure plot is basically 3-D plot(in the sense you should specify the k-points in (kx,ky,kz) form). Thanks for sharing some experience.Wenmei Ming Date: Mon, 4 Apr 2011 08:33:25 +0200 From: pblaha at theochem.tuwien.ac.at To: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Projected bulk bandstructure You would use the fat band representation and specify the surface atoms and s,p or d-character. This will show you bands which have large character at the surface. As next step you repeat that for other atoms. The partial charges of a surface state decay rapidly into the bulk and the corresponding band should not have much (any) character of the central planes, while a bulk state usually is big every where or has some oszillations. Finally you may inspect the suspect surface state directly in the case.qtl file and check the decainig charges into the bulk (or even plot them as function of layers). Am 04.04.2011 03:48, schrieb MingWenmei: Dear all, In order to get the surface state band structure from a slab calculation, I want to plot the bulk projected band structure for comparison. For example the surface of interest is (110), a very tedious way to get bulk projected band structure is first to discretize (001) direction with a quite small interval, then do a bunch of bulk band structure calculations with the k-points in the first step, and finally overlap the band-structures obtained from steps with the shared k-point indices parallel to the surface. I am wondering there is! some other easier way for me to do that, or some program already implemented in Wien2k for this purpose? Thanks so much. Wenmei Ming ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110405/bf296569/attachment.htm
[Wien] Projected bulk bandstructure
Dear all, In order to get the surface state band structure from a slab calculation, I want to plot the bulk projected band structure for comparison. For example the surface of interest is (110), a very tedious way to get bulk projected band structure is first to discretize (001) direction with a quite small interval, then do a bunch of bulk band structure calculations with the k-points in the first step, and finally overlap the band-structures obtained from steps with the shared k-point indices parallel to the surface. I am wondering there is some other easier way for me to do that, or some program already implemented in Wien2k for this purpose? Thanks so much.Wenmei Ming -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110404/a3c01db2/attachment.htm
[Wien] Projected bulk bandstructure
You would use the fat band representation and specify the surface atoms and s,p or d-character. This will show you bands which have large character at the surface. As next step you repeat that for other atoms. The partial charges of a surface state decay rapidly into the bulk and the corresponding band should not have much (any) character of the central planes, while a bulk state usually is big every where or has some oszillations. Finally you may inspect the suspect surface state directly in the case.qtl file and check the decainig charges into the bulk (or even plot them as function of layers). Am 04.04.2011 03:48, schrieb MingWenmei: Dear all, In order to get the surface state band structure from a slab calculation, I want to plot the bulk projected band structure for comparison. For example the surface of interest is (110), a very tedious way to get bulk projected band structure is first to discretize (001) direction with a quite small interval, then do a bunch of bulk band structure calculations with the k-points in the first step, and finally overlap the band-structures obtained from steps with the shared k-point indices parallel to the surface. I am wondering there is! some other easier way for me to do that, or some program already implemented in Wien2k for this purpose? Thanks so much. Wenmei Ming ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] Projected bulk bandstructure
You have to do this manually. Plot the bulk bands in the desired plane/direction, but with different k-z values. This should allow you to define the projections. Am 04.04.2011 18:36, schrieb MingWenmei: Hi Pblaha, Thank you so much for you immediate reply. I want to put together the slab band structure and corresponding bulk band structure, and then compare the two. If there appears some extra bands other than the well-defined bulk bands, we may perceive these extra bands are closely related to the surface structure from the slab. Then my question is: how I do the 2D-projected bulk band structure, since in wien2k the available band structure plot is basically 3-D plot(in the sense you should specify the k-points in (kx,ky,kz) form). Thanks for sharing some experience. Wenmei Ming Date: Mon, 4 Apr 2011 08:33:25 +0200 From: pblaha at theochem.tuwien.ac.at To: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Projected bulk bandstructure You would use the fat band representation and specify the surface atoms and s,p or d-character. ! ; This will show you bands which have large character at the surface. As next step you repeat that for other atoms. The partial charges of a surface state decay rapidly into the bulk and the corresponding band should not have much (any) character of the central planes, while a bulk state usually is big every where or has some oszillations. Finally you may inspect the suspect surface state directly in the case.qtl file and check the decainig charges into the bulk (or even plot them as function of layers). Am 04.04.2011 03:48, schrieb MingWenmei: Dear all, In order to get the surface state band structure from a slab calculation, I want to plot the bulk projected band structure for comparison. For example the surface of interest is (110), a very tedious way to get bulk projected band structure is first t! o discretize (001) direction with a quite small interval, then do a bu nch of bulk band structure calculations with the k-points in the first step, and finally overlap the band-structures obtained from steps with the shared k-point indices parallel to the surface. I am wondering there is! some other easier way for me to do that, or some program already implemented in Wien2k for this purpose? Thanks so much. Wenmei Ming ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-1569! 8 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - 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 -
