[Wien] band-gap of In2O3
hossien rahnama
h_rahnamay at yahoo.com
Sat Sep 6 06:42:52 CEST 2008
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 <zhchwsd at 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
---------------------------
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