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<div class="moz-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
cite="mid:1358920235.49309.YahooMailNeo@web190404.mail.sg3.yahoo.com"
type="cite">
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font-family:garamond, new york, times, serif;font-size:12pt">
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<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="yiv106067473yui_3_7_2_15_1358917927192_49"><span
id="yiv106067473yui_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="yiv106067473yui_3_7_2_15_1358917927192_88"><span
id="yiv106067473yui_3_7_2_15_1358917927192_90"><br
id="yiv106067473yui_3_7_2_15_1358917927192_92">
</span></div>
<div id="yiv106067473yui_3_7_2_15_1358917927192_83"
style="color:rgb(0, 0,
0);font-size:16px;background-color:transparent;font-style:normal;"><span
id="yiv106067473yui_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="yiv106067473yui_3_7_2_15_1358917927192_112"><br
id="yiv106067473yui_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="yiv106067473yui_3_7_2_15_1358917927192_125"><span
id="yiv106067473yui_3_7_2_15_1358917927192_127"><br
id="yiv106067473yui_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="yiv106067473yui_3_7_2_15_1358917927192_119"><span
id="yiv106067473yui_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="yiv106067473yui_3_7_2_15_1358917927192_146"><br
id="yiv106067473yui_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="yiv106067473yui_3_7_2_15_1358917927192_167"><span
id="yiv106067473yui_3_7_2_15_1358917927192_169"><br
id="yiv106067473yui_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="yiv106067473yui_3_7_2_15_1358917927192_161"><span
id="yiv106067473yui_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="yiv106067473yui_3_7_2_15_1358917927192_140"><span
id="yiv106067473yui_3_7_2_15_1358917927192_142"><br
id="yiv106067473yui_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="yiv106067473yui_3_7_2_15_1358917927192_134"><span
id="yiv106067473yui_3_7_2_15_1358917927192_98">Ps.<br
id="yiv106067473yui_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="yiv106067473yui_3_7_2_15_1358917927192_180"><span
id="yiv106067473yui_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="yiv106067473yui_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="yiv106067473yui_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="yiv106067473yui_3_7_2_15_1358917927192_57"><span><font
face="lucida console, sans-serif"> Universitas
Indonesia</font></span><span
class="yiv106067473yui_3_2_0_2_1344683897969186"
id="yiv106067473yui_3_7_2_15_1358917927192_78"><br>
</span></div>
</div>
</div>
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</blockquote>
<br>
<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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