[Wien] band gap

[Igor Djerdj]

Dear all,
According to neutron diffraction and synchrotron XRD, the investigated 
compound which is in the form of nanoparticles is VOx(OH)y. I used output 
data from structural probes as an input for Wien 2k, assuming RminKmax=3, 
Gmax=25, potential GGA (default), N(k)=1000. I ended with the  band structure which seems to be metallic, 
but DC conductivity measurement gave semiconductor sigma-T dependence with 
band gap around 0.69 eV. Where is the key in calculation, or is it possible 
that I have influence of nanoparticulate nature of my sample? Any help is 
welcome.
Regards,
Igor 

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