[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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