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Dear Iwan,<br>
In the paper you quote, the Ti:ZnO case has the Ti levels inside the
ZnO conduction band (see fig. 2) - and this even though the latter
band has been pushed up by applying an ad hoc shift to the Zn 4s
levels, so that the correct gap of ZnO is obtained. Thus it does not
seem that the calculation reported there predicts this system to be
a semiconductor. Of course, experimentally it may happen that the
material prepared, especially if it was made in even mildly
oxidizing environment, contains cation vacancies, possibly located
close to the Ti atoms (assuming these to be at tetrahedral sites -
which is not a preferred coordination for Ti) so that it could
behave as semiconductor.<br>
In any case computing correctly band gaps and level positions in
these systems is tricky even with post-DFT treatments. I try to
avoid if possible DFT+U (treating differently different electrons is
not very elegant), and to use hybrids instead. One problem with the
latter is that the fraction of Fock exchange to be used can be
questioned. Indeed one same fraction is not valid for both TiO2 and
ZnO. You can approach the situation better if that fraction is tuned
to the dielectric constant of the material. If you are interested in
this specific issue I invite you to look at my recent papers
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<![endif]--> where this solution is explained better, although its
suitability for possibly metallic systems like yours can be
questioned as well.<br>
Regards,<br>
José-Carlos<br>
<br>
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<div class="moz-cite-prefix">El 23/01/2013 15:56, Iwan Darmadi
escribió:<br>
</div>
<blockquote
cite="mid:1358953014.39753.YahooMailNeo@web190403.mail.sg3.yahoo.com"
type="cite">
<div style="color:#000; background-color:#fff;
font-family:garamond, new york, times, serif;font-size:12pt">
<div id="yiv458827827">
<div>
<div style="color: rgb(0, 0, 0); background-color: rgb(255,
255, 255); font-size: 12pt; font-family:
"garamond", "new york",
"times", serif;">
<div id="yiv458827827">
<div>
<div style="color: rgb(0, 0, 0); background-color:
rgb(255, 255, 255); font-size: 12pt; font-family:
"garamond", "new york",
"times", serif;"
class="yiv458827827yui_3_7_2_15_1358952486394_49">
<div id="yiv458827827yui_3_7_2_16_1358929912581_49"> Dear
Mr.Jose,</div>
<div><br>
</div>
<div id="yiv458827827yui_3_7_2_16_1358929912581_122">Yes,
I do. But, as far as I know, transition metal
doped zno is semiconductor even theoretically
(according for example PRB 79/165202 and ). So I
assumed that without cation vacancy, Ti doped ZnO
might be semiconductor also.</div>
<div><br>
</div>
<div>Regards,</div>
<div>ID</div>
<div style="color:rgb(0, 0,
0);font-size:13px;background-color:transparent;font-style:normal;"
id="yiv458827827yui_3_7_2_16_1358929912581_53"><span><font
face="lucida console, sans-serif"><font
size="2"><b>***<br>
</b></font></font></span></div>
<div style="color:rgb(0, 0,
0);font-size:13px;background-color:transparent;font-style:normal;"
id="yiv458827827yui_3_7_2_16_1358929912581_55"><span><font
face="lucida console, sans-serif"><font
size="2"><b>Iwan Darmadi</b></font></font></span><br>
<span><font face="lucida console, sans-serif"> Undergrad.Student
- Department of Physics</font></span><font
face="lucida console, sans-serif"><br>
</font></div>
<div style="color:rgb(0, 0,
0);font-size:13px;background-color:transparent;font-style:normal;"
id="yiv458827827yui_3_7_2_16_1358929912581_57"><span><font
face="lucida console, sans-serif"> Universitas
Indonesia</font></span></div>
<div style="color:rgb(0, 0,
0);font-size:13px;background-color:transparent;font-style:normal;"
class="yiv458827827yui_3_2_0_2_1344683897969181"
id="yiv458827827yui_3_7_2_16_1358929912581_59"><br
id="yiv458827827yui_3_7_2_16_1358929912581_61">
</div>
<div style="font-family:garamond, new york, times,
serif;font-size:12pt;"
id="yiv458827827yui_3_7_2_16_1358929912581_64"
class="yiv458827827yui_3_7_2_16_1358929912581_63
yiv458827827yui_3_7_2_15_1358952486394_59">
<div style="font-size: 12pt; font-family:
"times new roman", "new
york", "times", serif;"
class="yiv458827827yui_3_7_2_16_1358929912581_72
yiv458827827yui_3_7_2_15_1358952486394_60">
<div dir="ltr"> <font face="Arial" size="2">
<hr size="1"> <b><span
style="font-weight:bold;"
id="yiv458827827yui_3_7_2_16_1358929912581_116">From:</span></b>
Jose C. Conesa <a class="moz-txt-link-rfc2396E" href="mailto:jcconesa@icp.csic.es"><jcconesa@icp.csic.es></a><br>
<b><span style="font-weight:bold;">To:</span></b>
Iwan Darmadi
<a class="moz-txt-link-rfc2396E" href="mailto:iwan_darmadi@rocketmail.com"><iwan_darmadi@rocketmail.com></a>; PWSCF
Forum <a class="moz-txt-link-rfc2396E" href="mailto:pw_forum@pwscf.org"><pw_forum@pwscf.org></a> <br>
<b><span style="font-weight:bold;">Sent:</span></b>
Wednesday, January 23, 2013 3:09 PM<br>
<b><span style="font-weight:bold;">Subject:</span></b>
Re: [Pw_forum] Fail to predict semiconductor<br>
</font> </div>
<br>
<div id="yiv458827827">
<div>
<div class="yiv458827827moz-cite-prefix">Dear
Iwan,<br>
Do you know whether the experimentally
known Ti doped ZnO contains cation
vacancies?<br>
Good luck,<br>
José Carlos<br>
<br>
El 23/01/2013 6:50, Iwan Darmadi escribió:<br>
</div>
<blockquote type="cite">
<div style="color: rgb(0, 0, 0);
background-color: rgb(255, 255, 255);
font-size: 12pt; font-family:
"garamond", "new
york", "times", serif;"
class="yiv458827827yui_3_7_2_16_1358929912581_78
yiv458827827yui_3_7_2_15_1358952486394_66">
<div id="yiv458827827">
<div>
<div style="color:rgb(0, 0,
0);background-color:rgb(255, 255,
255);font-size:12pt;">
<div
id="yiv458827827yui_3_7_2_15_1358917927192_49"><span
id="yiv458827827yui_3_7_2_15_1358917927192_73">Dear all,<br>
</span></div>
<div style="color:rgb(0, 0,
0);font-size:16px;background-color:transparent;font-style:normal;"
id="yiv458827827yui_3_7_2_15_1358917927192_88"><span
id="yiv458827827yui_3_7_2_15_1358917927192_90"><br
id="yiv458827827yui_3_7_2_15_1358917927192_92">
</span></div>
<div
id="yiv458827827yui_3_7_2_15_1358917927192_83"
style="color:rgb(0, 0,
0);font-size:16px;background-color:transparent;font-style:normal;"><span
id="yiv458827827yui_3_7_2_15_1358917927192_81">I have calculated
electronic structure of Ti
doped ZnO in both GGA and
GGA+U scheme. Both scheme
predicts Ti doped ZnO is
metallic. In contrary, Ti
doped ZnO is well known as
semiconductor experimentally.
At first glance, I thought it
was local minimum problem of
DFT+U (like FeO problem in Mr.
Himmetoglu's tutorial). Then I
try to copy Mr. Himmetoglu's
trick to override a
"suspected" fully occupied
orbitals of Ti. Sadly, nothing
change, it's still a
metallic.</span><span
id="yiv458827827yui_3_7_2_15_1358917927192_112"><br
id="yiv458827827yui_3_7_2_15_1358917927192_121">
</span></div>
<div style="color:rgb(0, 0,
0);font-size:16px;background-color:transparent;font-style:normal;"
id="yiv458827827yui_3_7_2_15_1358917927192_125"><span
id="yiv458827827yui_3_7_2_15_1358917927192_127"><br
id="yiv458827827yui_3_7_2_15_1358917927192_129">
</span></div>
<div style="color:rgb(0, 0,
0);font-size:16px;background-color:transparent;font-style:normal;"
id="yiv458827827yui_3_7_2_15_1358917927192_119"><span
id="yiv458827827yui_3_7_2_15_1358917927192_117">Now,
I am confused whether this is
a really local minimum problem
or intrinsic limitation of DFT
it self.</span><span
id="yiv458827827yui_3_7_2_15_1358917927192_146"><br
id="yiv458827827yui_3_7_2_15_1358917927192_163">
</span></div>
<div style="color:rgb(0, 0,
0);font-size:16px;background-color:transparent;font-style:normal;"
id="yiv458827827yui_3_7_2_15_1358917927192_167"><span
id="yiv458827827yui_3_7_2_15_1358917927192_169"><br
id="yiv458827827yui_3_7_2_15_1358917927192_171">
</span></div>
<div style="color:rgb(0, 0,
0);font-size:16px;background-color:transparent;font-style:normal;"
id="yiv458827827yui_3_7_2_15_1358917927192_161"><span
id="yiv458827827yui_3_7_2_15_1358917927192_159">Do
anyone here have suggestions
so I can get semiconductor Ti
doped ZnO in the calculation ?<br>
</span></div>
<div style="color:rgb(0, 0,
0);font-size:16px;background-color:transparent;font-style:normal;"
id="yiv458827827yui_3_7_2_15_1358917927192_140"><span
id="yiv458827827yui_3_7_2_15_1358917927192_142"><br
id="yiv458827827yui_3_7_2_15_1358917927192_144">
</span></div>
<div style="color:rgb(0, 0,
0);font-size:16px;background-color:transparent;font-style:normal;"
id="yiv458827827yui_3_7_2_15_1358917927192_134"><span
id="yiv458827827yui_3_7_2_15_1358917927192_98">Ps.<br
id="yiv458827827yui_3_7_2_15_1358917927192_182">
</span></div>
<div style="color:rgb(0, 0,
0);font-size:16px;background-color:transparent;font-style:normal;"
id="yiv458827827yui_3_7_2_15_1358917927192_180"><span
id="yiv458827827yui_3_7_2_15_1358917927192_178">I
have also attached my input
and output file.<br>
</span></div>
<div style="color:rgb(0, 0,
0);font-size:13px;background-color:transparent;font-style:normal;"
id="yiv458827827yui_3_7_2_15_1358917927192_53"><span><font face="lucida
console, sans-serif"><font
size="2"><b>***<br>
</b></font></font></span></div>
<div style="color:rgb(0, 0,
0);font-size:13px;background-color:transparent;font-style:normal;"
id="yiv458827827yui_3_7_2_15_1358917927192_55"><span><font face="lucida
console, sans-serif"><font
size="2"><b>Iwan Darmadi</b></font></font></span><br>
<span><font face="lucida
console, sans-serif"> Undergrad.Student
- Department of Physics</font></span><font
face="lucida console,
sans-serif"><br>
</font></div>
<div style="color:rgb(0, 0,
0);font-size:13px;background-color:transparent;font-style:normal;"
id="yiv458827827yui_3_7_2_15_1358917927192_57"><span><font face="lucida
console, sans-serif"> Universitas
Indonesia</font></span><span
class="yiv458827827yui_3_2_0_2_1344683897969186"
id="yiv458827827yui_3_7_2_15_1358917927192_78"><br>
</span></div>
</div>
</div>
</div>
</div>
<br>
<br>
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</blockquote>
<br>
<br>
<pre class="yiv458827827moz-signature">--
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Cantoblanco
28049 Madrid - Spain
Tel. +34-915854766</pre>
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<br>
<br>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
<br>
<pre class="moz-signature" cols="72">--
José C. Conesa
Instituto de Catálisis y Petroleoquímica, CSIC
Marie Curie 2, Cantoblanco
28049 Madrid - Spain
Tel. +34-915854766
</pre>
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