[Wien] Band gap(Wien2k)
Udai Pratap Verma
upv at airtelbroadband.in
Sat May 12 22:59:03 CEST 2007
Dear Sir,
In response of my problem u have send me a exmple of case.scf file. Here u
have subtract the fermi energy from their next energy band, i.e. (12 -13 ).
I am sending u my file case.pdf . please suggest me what should be our band
gap my guess say it should be near about 3.3 eV in case of AlN, band
position is ( 8 - 7) is it ok. Waiting for your suggestion.
Thanks in advance
NUMBER OF KPOINTS: 73
:GMA : POTENTIAL AND CHARGE CUTOFF12.00 Ry**.5
Insulator, EFinconsistency corrected
Bandranges (emin emax):
:BAND : 1 4.139796 4.139028
:BAND : 2 4.139372 4.138962
:BAND : 3 4.139232 4.138962
:BAND : 4 0.688601 0.485808
:BAND : 5 0.017401 0.413517
:BAND : 6 0.137646 0.413517
:BAND : 7 0.220705 0.413517
:BAND : 8 0.661184 0.998089
:BAND : 9 1.050611 1.340009
:BAND : 10 1.236141 1.447538
:BAND : 11 1.236141 1.576948
:BAND : 12 1.415032 1.769892
Energy to separate low and high energystates: 0.06740
:NOE : NUMBER OF ELECTRONS = 14.000
:FER : F E R M I ENERGY(TETRAH.M.)= 0.41352
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