Dear Dr. 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. Best wishes, Rahnama?
Hossein Asghar Rahnamaye Aliabad(PH.D Student) Electroceramic and Material Laboratory Department of Physics,Faculty of Science Ferdowsi University of Mashhad, Iran Phone: +98 511 8644047 Web: www.um.ac.ir Email: ho_ra71 at stu-mail.um.ac.ir, h_rahnamay at yahoo.com --- On Fri, 9/5/08, zhchwsd at 163.com <zhchwsd at 163.com> wrote: From: zhchwsd at 163.com <zhch...@163.com> Subject: [Wien] band-gap of In2O3 To: wien at zeus.theochem.tuwien.ac.at Date: Friday, September 5, 2008, 6:26 PM Dear all wien2k users, ?? 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? ?? Any suggestion are welcome! the related parameter is shown as follows: ---------------structue------------- ?Bixbyite In2O3????????????????????????????????????????????? B?? LATTICE,NONEQUIV.ATOMS:? 3206_Ia-3????????????????????? MODE OF CALC=RELA unit=bohr ?19.124800 19.124800 19.124800 90.000000 90.000000 90.000000 ATOM? -1: X=0.25000000 Y=0.25000000 Z=0.25000000 ????????? MULT= 4????????? ISPLIT= 4 ATOM? -1:X= 0.75000000 Y=0.25000000 Z=0.25000000 ATOM? -1:X= 0.25000000 Y=0.75000000 Z=0.25000000 ATOM? -1:X= 0.75000000 Y=0.75000000 Z=0.25000000 In1??????? NPT=? 381? R0=0.00005000 RMT=??? 1.6000?? Z: 49.0 LOCAL ROT MATRIX:??? 0.7071068 0.4082483 0.5773503 ??????????????????? -0.7071068 0.4082483 0.5773503 ???????????????????? 0.0000000-0.8164966 0.5773503 ATOM? -2: X=0.00000000 Y=0.25000000 Z=0.03500000 ????????? MULT=12????????? ISPLIT= 8 ATOM? -2:X= 0.00000000 Y=0.75000000 Z=0.96500000 ATOM? -2:X= 0.00000000 Y=0.75000000 Z=0.46500000 ATOM? -2:X= 0.00000000 Y=0.25000000 Z=0.53500000 ATOM? -2:X= 0.03500000 Y=0.00000000 Z=0.25000000 ATOM? -2:X= 0.96500000 Y=0.00000000 Z=0.75000000 ATOM? -2:X= 0.96500000 Y=0.50000000 Z=0.25000000 ATOM? -2:X= 0.03500000 Y=0.50000000 Z=0.75000000 ATOM? -2:X= 0.25000000 Y=0.03500000 Z=0.00000000 ATOM? -2:X= 0.75000000 Y=0.96500000 Z=0.00000000 ATOM? -2:X= 0.75000000 Y=0.46500000 Z=0.00000000 ATOM? -2:X= 0.25000000 Y=0.53500000 Z=0.00000000 In2??????? NPT=? 381? R0=0.00005000 RMT=??? 1.6000?? Z: 49.0 LOCAL ROT MATRIX:??? 1.0000000 0.0000000 0.0000000 ???????????????????? 0.0000000 1.0000000 0.0000000 ???????????????????? 0.0000000 0.0000000 1.0000000 ATOM? -3: X=0.16200000 Y=0.40000000 Z=0.38000000 ????????? MULT=24????????? ISPLIT= 8 ATOM? -3:X= 0.83800000 Y=0.60000000 Z=0.62000000 ATOM? -3:X= 0.83800000 Y=0.10000000 Z=0.38000000 ATOM? -3:X= 0.16200000 Y=0.90000000 Z=0.62000000 ATOM? -3:X= 0.16200000 Y=0.60000000 Z=0.12000000 ATOM? -3:X= 0.83800000 Y=0.40000000 Z=0.88000000 ATOM? -3:X= 0.38000000 Y=0.16200000 Z=0.40000000 ATOM? -3:X= 0.62000000 Y=0.83800000 Z=0.60000000 ATOM? -3:X= 0.83800000 Y=0.90000000 Z=0.12000000 ATOM? -3:X= 0.16200000 Y=0.10000000 Z=0.88000000 ATOM? -3:X= 0.62000000 Y=0.33800000 Z=0.40000000 ATOM? -3:X= 0.38000000 Y=0.66200000 Z=0.60000000 ATOM? -3:X= 0.38000000 Y=0.83800000 Z=0.10000000 ATOM? -3:X= 0.62000000 Y=0.16200000 Z=0.90000000 ATOM? -3:X= 0.62000000 Y=0.66200000 Z=0.10000000 ATOM? -3:X= 0.38000000 Y=0.33800000 Z=0.90000000 ATOM? -3:X= 0.40000000 Y=0.38000000 Z=0.16200000 ATOM? -3:X= 0.60000000 Y=0.62000000 Z=0.83800000 ATOM? -3:X= 0.60000000 Y=0.12000000 Z=0.16200000 ATOM? -3:X= 0.40000000 Y=0.88000000 Z=0.83800000 ATOM? -3:X= 0.40000000 Y=0.62000000 Z=0.33800000 ATOM? -3:X= 0.60000000 Y=0.38000000 Z=0.66200000 ATOM? -3:X= 0.60000000 Y=0.88000000 Z=0.33800000 ATOM? -3:X= 0.40000000 Y=0.12000000 Z=0.66200000 O 1??????? NPT=? 381? R0=0.00005000 RMT=??? 1.5000?? Z:? 8.0 LOCAL ROT MATRIX:??? 1.0000000 0.0000000 0.0000000 ???????????????????? 0.0000000 1.0000000 0.0000000 ???????????????????? 0.0000000 0.0000000 1.0000000 ? 24????? NUMBER OF SYMMETRY OPERATIONS ----------------In2O3.in1----------- WFFIL??????? (WFPRI, SUPWF) ? 7.00?????? 10??? 4 (R-MT*K-MAX; MAX L IN WF, V-NMT ? 0.30??? 5? 0????? (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) ?2?? -1.03????? 0.010 CONT 1 ?2??? 0.30????? 0.000 CONT 1 ?0??? 0.30????? 0.000 CONT 1 ?1??? 0.30????? 0.000 CONT 1 ?1?? -5.03????? 0.010 CONT 1 ? 0.30??? 5? 0????? (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) ?2?? -1.03????? 0.010 CONT 1 ?2??? 0.30????? 0.000 CONT 1 ?0??? 0.30????? 0.000 CONT 1 ?1??? 0.30????? 0.000 CONT 1 ?1?? -5.03????? 0.010 CONT 1 ? 0.30??? 3? 0????? (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) ?0?? -1.55????? 0.010 CONT 1 ?0??? 0.30????? 0.000 CONT 1 ?1??? 0.30????? 0.000 CONT 1 K-VECTORS FROM UNIT:4?? -7.0?????? 1.5????? emin/emax window --------------------------- ? KFC???????_______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080906/22542535/attachment.html
