<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;"><DIV>Dear Dr.</DIV>
<DIV>Hi,We have calculated electrical and optical properties of In2O3 with Wien2k. Our results shows that Band gap of In2O3 is located in top of fermi level.</DIV>
<DIV>Best wishes,</DIV>
<DIV>Rahnama <BR><BR>Hossein Asghar Rahnamaye Aliabad(PH.D Student)<BR>Electroceramic and Material Laboratory<BR>Department of Physics,Faculty of Science<BR>Ferdowsi University of Mashhad, Iran<BR>Phone: +98 511 8644047<BR>Web: www.um.ac.ir<BR>Email: ho_ra71@stu-mail.um.ac.ir, h_rahnamay@yahoo.com<BR><BR>--- On <B>Fri, 9/5/08, zhchwsd@163.com <I><zhchwsd@163.com></I></B> wrote:<BR></DIV>
<BLOCKQUOTE style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: rgb(16,16,255) 2px solid">From: zhchwsd@163.com <zhchwsd@163.com><BR>Subject: [Wien] band-gap of In2O3<BR>To: wien@zeus.theochem.tuwien.ac.at<BR>Date: Friday, September 5, 2008, 6:26 PM<BR><BR>
<DIV id=yiv147049868>
<DIV>Dear all wien2k users,</DIV>
<DIV> the electronic structure of In2O3 is calculated, but i find that the band gap is located in 2eV below the Fermi level, rather semiconductor. I don't know why?</DIV>
<DIV> Any suggestion are welcome! the related parameter is shown as follows:</DIV>
<DIV>---------------structue-------------</DIV>
<DIV> Bixbyite In2O3 <BR>B LATTICE,NONEQUIV.ATOMS: 3206_Ia-3 <BR>MODE OF CALC=RELA unit=bohr<BR> 19.124800 19.124800 19.124800 90.000000 90.000000 90.000000<BR>ATOM -1: X=0.25000000 Y=0.25000000 Z=0.25000000<BR> MULT= 4 ISPLIT= 4<BR>ATOM -1:X= 0.75000000 Y=0.25000000 Z=0.25000000<BR>ATOM -1:X= 0.25000000 Y=0.75000000 Z=0.25000000<BR>ATOM -1:X= 0.75000000 Y=0.75000000
Z=0.25000000<BR>In1 NPT= 381 R0=0.00005000 RMT= 1.6000 Z: 49.0<BR>LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503<BR> -0.7071068 0.4082483 0.5773503<BR> 0.0000000-0.8164966 0.5773503<BR>ATOM -2: X=0.00000000 Y=0.25000000 Z=0.03500000<BR> MULT=12 ISPLIT= 8<BR>ATOM -2:X= 0.00000000 Y=0.75000000 Z=0.96500000<BR>ATOM -2:X= 0.00000000 Y=0.75000000 Z=0.46500000<BR>ATOM -2:X= 0.00000000 Y=0.25000000 Z=0.53500000<BR>ATOM -2:X= 0.03500000 Y=0.00000000 Z=0.25000000<BR>ATOM -2:X= 0.96500000
Y=0.00000000 Z=0.75000000<BR>ATOM -2:X= 0.96500000 Y=0.50000000 Z=0.25000000<BR>ATOM -2:X= 0.03500000 Y=0.50000000 Z=0.75000000<BR>ATOM -2:X= 0.25000000 Y=0.03500000 Z=0.00000000<BR>ATOM -2:X= 0.75000000 Y=0.96500000 Z=0.00000000<BR>ATOM -2:X= 0.75000000 Y=0.46500000 Z=0.00000000<BR>ATOM -2:X= 0.25000000 Y=0.53500000 Z=0.00000000<BR>In2 NPT= 381 R0=0.00005000 RMT= 1.6000 Z: 49.0<BR>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR> 0.0000000 1.0000000 0.0000000<BR> 0.0000000 0.0000000 1.0000000<BR>ATOM -3: X=0.16200000 Y=0.40000000
Z=0.38000000<BR> MULT=24 ISPLIT= 8<BR>ATOM -3:X= 0.83800000 Y=0.60000000 Z=0.62000000<BR>ATOM -3:X= 0.83800000 Y=0.10000000 Z=0.38000000<BR>ATOM -3:X= 0.16200000 Y=0.90000000 Z=0.62000000<BR>ATOM -3:X= 0.16200000 Y=0.60000000 Z=0.12000000<BR>ATOM -3:X= 0.83800000 Y=0.40000000 Z=0.88000000<BR>ATOM -3:X= 0.38000000 Y=0.16200000 Z=0.40000000<BR>ATOM -3:X= 0.62000000 Y=0.83800000 Z=0.60000000<BR>ATOM -3:X= 0.83800000 Y=0.90000000 Z=0.12000000<BR>ATOM -3:X= 0.16200000 Y=0.10000000 Z=0.88000000<BR>ATOM -3:X= 0.62000000 Y=0.33800000 Z=0.40000000<BR>ATOM -3:X= 0.38000000 Y=0.66200000 Z=0.60000000<BR>ATOM -3:X= 0.38000000 Y=0.83800000 Z=0.10000000<BR>ATOM -3:X= 0.62000000 Y=0.16200000 Z=0.90000000<BR>ATOM -3:X= 0.62000000 Y=0.66200000 Z=0.10000000<BR>ATOM -3:X=
0.38000000 Y=0.33800000 Z=0.90000000<BR>ATOM -3:X= 0.40000000 Y=0.38000000 Z=0.16200000<BR>ATOM -3:X= 0.60000000 Y=0.62000000 Z=0.83800000<BR>ATOM -3:X= 0.60000000 Y=0.12000000 Z=0.16200000<BR>ATOM -3:X= 0.40000000 Y=0.88000000 Z=0.83800000<BR>ATOM -3:X= 0.40000000 Y=0.62000000 Z=0.33800000<BR>ATOM -3:X= 0.60000000 Y=0.38000000 Z=0.66200000<BR>ATOM -3:X= 0.60000000 Y=0.88000000 Z=0.33800000<BR>ATOM -3:X= 0.40000000 Y=0.12000000 Z=0.66200000<BR>O 1 NPT= 381 R0=0.00005000 RMT= 1.5000 Z: 8.0<BR>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR> 0.0000000 1.0000000
0.0000000<BR> 0.0000000 0.0000000 1.0000000<BR> 24 NUMBER OF SYMMETRY OPERATIONS</DIV>
<DIV><BR>----------------In2O3.in1-----------</DIV>
<DIV>WFFIL (WFPRI, SUPWF)<BR> 7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT<BR> 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<BR> 2 -1.03 0.010 CONT 1<BR> 2 0.30 0.000 CONT 1<BR> 0 0.30 0.000 CONT 1<BR> 1 0.30 0.000 CONT 1<BR> 1 -5.03 0.010 CONT 1<BR> 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<BR> 2 -1.03 0.010 CONT 1<BR> 2 0.30 0.000 CONT
1<BR> 0 0.30 0.000 CONT 1<BR> 1 0.30 0.000 CONT 1<BR> 1 -5.03 0.010 CONT 1<BR> 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<BR> 0 -1.55 0.010 CONT 1<BR> 0 0.30 0.000 CONT 1<BR> 1 0.30 0.000 CONT 1<BR>K-VECTORS FROM UNIT:4 -7.0 1.5 emin/emax window</DIV>
<DIV>---------------------------</DIV>
<DIV> </DIV><BR><BR>
<HR>
<A style="FONT-SIZE: 12px; COLOR: blue; LINE-HEIGHT: 15px; TEXT-DECORATION: underline" href="http://popme.163.com/link/004584_0904_755.html" target=_blank rel=nofollow>KFC¹ÇÈâÏàÁ¬</A><FONT style="FONT-SIZE: 12px; LINE-HEIGHT: 15px">ÓÅ»Ýȯ</FONT></DIV><PRE>_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
</PRE></BLOCKQUOTE></td></tr></table><br>