[Wien] band-gap of In2O3
zhchwsd@163.com
zhchwsd at 163.com
Fri Sep 5 15:56:28 CEST 2008
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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