<div dir="auto"><div>Thank you very much Prof. Gavin Abo & Prof. Peter Blaha.</div><div dir="auto">I'll check those references.</div><div dir="auto">Regards</div><div dir="auto">Subhasis<br><br><div class="gmail_quote" dir="auto"><div dir="ltr" class="gmail_attr">On Sat, 21 Dec 2019, 13:55 Gavin Abo, <<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<p>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).</p>
<p>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].<br>
</p>
<p><br>
</p>
[1] <a href="https://doi.org/10.2138/am-2000-0416" target="_blank" rel="noreferrer">https://doi.org/10.2138/am-2000-0416</a><br>
[2] <a href="http://www.rsc.org/suppdata/cp/c4/c4cp03494e/c4cp03494e1.pdf" rel="noreferrer noreferrer" target="_blank">http://www.rsc.org/suppdata/cp/c4/c4cp03494e/c4cp03494e1.pdf</a>
<br>
[3] <a href="http://www.rsc.org/suppdata/c7/cy/c7cy00393e/c7cy00393e1.pdf" target="_blank" rel="noreferrer">http://www.rsc.org/suppdata/c7/cy/c7cy00393e/c7cy00393e1.pdf</a><br>
[4] <a href="https://doi.org/10.1016/j.jksus.2014.06.002" target="_blank" rel="noreferrer">https://doi.org/10.1016/j.jksus.2014.06.002</a><br>
[5]
<a href="https://pubs.rsc.org/en/content/articlelanding/2014/CP/c3cp54589j#!divAbstract" target="_blank" rel="noreferrer">https://pubs.rsc.org/en/content/articlelanding/2014/CP/c3cp54589j#!divAbstract</a><br>
[6] <a href="https://doi.org/10.1063/1.5041784" target="_blank" rel="noreferrer">https://doi.org/10.1063/1.5041784</a><br>
[7] <a href="http://www.rsc.org/suppdata/cc/c2/c2cc31398g/c2cc31398g.pdf" target="_blank" rel="noreferrer">http://www.rsc.org/suppdata/cc/c2/c2cc31398g/c2cc31398g.pdf</a><br>
[8] <a href="https://doi.org/10.1016/j.ceramint.2018.01.064" target="_blank" rel="noreferrer">https://doi.org/10.1016/j.ceramint.2018.01.064</a><br>
[9]
<a href="https://www.researchgate.net/post/How_can_I_calculate_absolute_electronegativity_of_CuAl2O4" target="_blank" rel="noreferrer">https://www.researchgate.net/post/How_can_I_calculate_absolute_electronegativity_of_CuAl2O4</a><br>
<br>
<div>On 12/20/2019 9:58 AM, Subhasis Panda
wrote:<br>
</div>
<blockquote type="cite">
<div dir="auto">
<div><br>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">---</div>
<br>
<div dir="ltr">Dear Experts,</div>
<div dir="ltr"><br>
<div dir="auto">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.</div>
<div dir="auto"><br>
</div>
<div dir="auto"><br>
</div>
<div dir="auto">In the following reference, using Eqn 1(a)
& (b) can we estimate that? It requires absolute
electronegativity of the semiconductor and the band gap.</div>
<div dir="auto"><a href="https://doi.org/10.2138/am-2000-0416" rel="noreferrer noreferrer" target="_blank">https://doi.org/10.2138/am-2000-0416</a><br>
</div>
<div dir="auto"><br>
</div>
<div dir="auto">whereas in the following reference, the
expressions are a little different.</div>
<div dir="auto"><a href="http://www.rsc.org/suppdata/cp/c4/c4cp03494e/c4cp03494e1.pdf" rel="noreferrer noreferrer" target="_blank">http://www.rsc.org/suppdata/cp/c4/c4cp03494e/c4cp03494e1.pdf</a> </div>
<div dir="auto"><br>
</div>
<div dir="auto">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)?</div>
<div dir="auto"><br>
</div>
<div dir="auto">Looking forward to your reply. </div>
<div dir="auto">Thank you and best regards</div>
<div dir="auto">Subhasis</div>
<div dir="auto"><br>
</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Fri, Dec 6, 2019 at
12:57 AM Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">pblaha@theochem.tuwien.ac.at</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">This is not such a
simple task. You will have to create a supercell <br>
simulating the interface between the two materials.<br>
<br>
The answer can change depending how you form the
interface. Furthermore<br>
this can be a complicated task, as the periodicity must
fit and one has <br>
to test/define various surfaces/interfaces (except if 2
materials happen <br>
to grow nicely epitaxically).<br>
<br>
A simpler but much less accurate approach is to do 2
independent surface <br>
slab calculations with sufficient vacuum. From the
difference of EF and <br>
the coulomb potential in the middle of the vacuum
(:VZERO) you get an <br>
absolute band edge (actually this is the work function
in a solid).<br>
However, this method neglects band bending, charge
transfer or dipole <br>
formations at the interface, which could completely
spoil the answer.<br>
<br>
Am 05.12.2019 um 11:27 schrieb Subhasis Panda:<br>
> <br>
> <br>
> ---------- Forwarded message ---------<br>
> From: *Subhasis Panda* <<a href="mailto:onnyorup.iit@gmail.com" rel="noreferrer noreferrer" target="_blank">onnyorup.iit@gmail.com</a>
<br>
> <mailto:<a href="mailto:onnyorup.iit@gmail.com" rel="noreferrer noreferrer" target="_blank">onnyorup.iit@gmail.com</a>>><br>
> Date: Wed, Dec 4, 2019 at 2:31 PM<br>
> Subject: Band Edge position<br>
> To: A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>
<br>
> <mailto:<a href="mailto:wien@zeus.theochem.tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>>><br>
> <br>
> <br>
> <br>
> Dear experts,<br>
> How can I estimate the absolute band edge position
(CB/VB) of a <br>
> semiconductor using Wien2k?<br>
> The attached figure is what I'm trying to get.<br>
> Looking forward to your kind help.<br>
> <br>
> -- <br>
> <br>
> <br>
> <br>
> Best regards,<br>
>
------------------------------------------------------------<br>
> Subhasis Panda<br>
> Assistant Professor<br>
> Department of Physics<br>
> National Institute of Technology Silchar<br>
> Assam, India - 788010.<br>
> <br>
>
-------------------------------------------------------------<br>
> <br>
> <br>
> -- <br>
> <br>
> <br>
> <br>
> Best regards,<br>
>
------------------------------------------------------------<br>
> Subhasis Panda<br>
> Assistant Professor<br>
> Department of Physics<br>
> National Institute of Technology Silchar<br>
> Assam, India - 788010.<br>
> <br>
>
-------------------------------------------------------------<br>
> <br>
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> <br>
<br>
-- <br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna,
A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX:
+43-1-58801-165982<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">blaha@theochem.tuwien.ac.at</a>
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<br>
<br>
</blockquote>
</div>
<br clear="all">
<div><br>
</div>
-- <br>
<div dir="ltr">
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div>
<div>
<div><br>
<br>
<br>
Best regards,<br>
<span>------------------------------------------------------------</span><br style="font-family:"trebuchet ms",sans-serif">
<font style="color:rgb(102,102,102)" size="2" face="'comic sans
ms', sans-serif">Subhasis
Panda<br>
</font></div>
<font style="color:rgb(102,102,102)" size="2" face="'comic sans ms',
sans-serif">Assistant Professor<br>
</font></div>
<font style="color:rgb(102,102,102)" size="2" face="'comic sans ms',
sans-serif">Department of Physics<br>
</font></div>
<font style="color:rgb(102,102,102)" size="2" face="'comic sans ms',
sans-serif">National Institute of
Technology Silchar<br>
</font></div>
<font style="color:rgb(102,102,102)" size="2" face="'comic sans ms',
sans-serif">Assam, India - 788010.<br>
</font>
<div>
<div>
<div>
<div><font style="color:rgb(102,102,102)" size="2" face="'comic sans
ms', sans-serif"><br>
</font><span>-------------------------------------------------------------</span><br>
</div>
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