Thank you very much Prof. Gavin Abo & Prof. Peter Blaha. I'll check those references. Regards Subhasis
On Sat, 21 Dec 2019, 13:55 Gavin Abo, <gs...@crimson.ua.edu> wrote: > You might have a look at Eqn (6) in [1]. It looks like that is used as > the E_CB equation in [2]. Look in [3] how pHzpc - pH = 0 in Eqn (1) > simplifies to Eqn (2). > > There are three methods to determine band edge positions. Second method > of first principle has large discrepancies between calculated and measured > values. Third method of simple approach of Butler and Ginley used in [1,2] > gives reasonable results [4], which validity was demonstrated on 11 oxides > [5,6]. The method popularized by the paper of Xu and Schoonen [7]. The > absolute electronegativity changes with the atoms and its elements [8,9]. > > > [1] https://doi.org/10.2138/am-2000-0416 > [2] http://www.rsc.org/suppdata/cp/c4/c4cp03494e/c4cp03494e1.pdf > [3] http://www.rsc.org/suppdata/c7/cy/c7cy00393e/c7cy00393e1.pdf > [4] https://doi.org/10.1016/j.jksus.2014.06.002 > [5] > https://pubs.rsc.org/en/content/articlelanding/2014/CP/c3cp54589j#!divAbstract > [6] https://doi.org/10.1063/1.5041784 > [7] http://www.rsc.org/suppdata/cc/c2/c2cc31398g/c2cc31398g.pdf > [8] https://doi.org/10.1016/j.ceramint.2018.01.064 > [9] > https://www.researchgate.net/post/How_can_I_calculate_absolute_electronegativity_of_CuAl2O4 > > On 12/20/2019 9:58 AM, Subhasis Panda wrote: > > > > --- > > Dear Experts, > > I wanted to calculate the absolute band edge energies for RbPbI_3 compound > only (not any interface like RbPbI3 and TiO2 interface) in the orthorhombic > phase. As already suggested, it's a computationally costly work and we > don't have enough computational facility also in our institute. I was > searching in the internet and got the following information. Looking > forward to your expert opinion. > > > In the following reference, using Eqn 1(a) & (b) can we estimate that? It > requires absolute electronegativity of the semiconductor and the band gap. > https://doi.org/10.2138/am-2000-0416 > > whereas in the following reference, the expressions are a little different. > http://www.rsc.org/suppdata/cp/c4/c4cp03494e/c4cp03494e1.pdf > > Are these two expressions referring to the same thing? If not which one > shall we use. I've one more query, does absolute electronegativity of a > material (semiconductor) changes with its crystal structure type (like bcc, > fcc)? > > Looking forward to your reply. > Thank you and best regards > Subhasis > > > On Fri, Dec 6, 2019 at 12:57 AM Peter Blaha <pbl...@theochem.tuwien.ac.at> > wrote: > >> This is not such a simple task. You will have to create a supercell >> simulating the interface between the two materials. >> >> The answer can change depending how you form the interface. Furthermore >> this can be a complicated task, as the periodicity must fit and one has >> to test/define various surfaces/interfaces (except if 2 materials happen >> to grow nicely epitaxically). >> >> A simpler but much less accurate approach is to do 2 independent surface >> slab calculations with sufficient vacuum. From the difference of EF and >> the coulomb potential in the middle of the vacuum (:VZERO) you get an >> absolute band edge (actually this is the work function in a solid). >> However, this method neglects band bending, charge transfer or dipole >> formations at the interface, which could completely spoil the answer. >> >> Am 05.12.2019 um 11:27 schrieb Subhasis Panda: >> > >> > >> > ---------- Forwarded message --------- >> > From: *Subhasis Panda* <onnyorup....@gmail.com >> > <mailto:onnyorup....@gmail.com>> >> > Date: Wed, Dec 4, 2019 at 2:31 PM >> > Subject: Band Edge position >> > To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at >> > <mailto:wien@zeus.theochem.tuwien.ac.at>> >> > >> > >> > >> > Dear experts, >> > How can I estimate the absolute band edge position (CB/VB) of a >> > semiconductor using Wien2k? >> > The attached figure is what I'm trying to get. >> > Looking forward to your kind help. >> > >> > -- >> > >> > >> > >> > Best regards, >> > ------------------------------------------------------------ >> > Subhasis Panda >> > Assistant Professor >> > Department of Physics >> > National Institute of Technology Silchar >> > Assam, India - 788010. >> > >> > ------------------------------------------------------------- >> > >> > >> > -- >> > >> > >> > >> > Best regards, >> > ------------------------------------------------------------ >> > Subhasis Panda >> > Assistant Professor >> > Department of Physics >> > National Institute of Technology Silchar >> > Assam, India - 788010. >> > >> > ------------------------------------------------------------- >> > >> > _______________________________________________ >> > Wien mailing list >> > Wien@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 >> > >> >> -- >> -------------------------------------------------------------------------- >> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 >> Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at >> WWW: >> >> http://www.imc.tuwien.ac.at/tc_blaha------------------------------------------------------------------------- >> >> > > -- > > > > Best regards, > ------------------------------------------------------------ > Subhasis Panda > Assistant Professor > Department of Physics > National Institute of Technology Silchar > Assam, India - 788010. > > ------------------------------------------------------------- > > _______________________________________________ > Wien mailing > listw...@zeus.theochem.tuwien.ac.athttp://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 > > _______________________________________________ > Wien mailing list > Wien@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 >
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