<html><body><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 size="2" face="Arial"> <hr size="1"> <b><span style="font-weight:bold;" id="yiv458827827yui_3_7_2_16_1358929912581_116">From:</span></b> Jose C. Conesa <jcconesa@icp.csic.es><br> <b><span style="font-weight:bold;">To:</span></b> Iwan Darmadi <iwan_darmadi@rocketmail.com>; PWSCF Forum <pw_forum@pwscf.org> <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>
<pre>_______________________________________________
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http://pwscf.org/mailman/listinfo/pw_forum</pre>
</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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