QuantumATK Forum

QuantumATK => Scripts, Tutorials and Applications => Topic started by: hejun8035 on September 30, 2010, 22:04

Title: Is the materials metalic when the bottom of conduct band cross with Fermi level?
Post by: hejun8035 on September 30, 2010, 22:04

Is the materials metalic when the bottom of conduct band cross with Fermi level?
The energy gap still exist!

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Title: Re: Is the materials metalic when the bottom of conduct band cross with Fermi level?
Post by: zh on October 1, 2010, 01:48

Just looking at the figure, one may say that it is metallic. I think you had better carefully check your input and output files to confirm whether the Fermi level is calculated correctly. For a system with  a very smaller band gap, a very high temperature in the Fermi-Dirac function would give unreasonable results. In addition to this,  insufficient k-points in the self-consistent calculation step would also give unreasonable results. If some impurities of electron donor are introduced in your calculated system, the Fermi level may cross the conduction bands.

Title: Re: Is the materials metalic when the bottom of conduct band cross with Fermi level?
Post by: Nordland on October 1, 2010, 07:36

Yes it is metallic.

Title: Re: Is the materials metalic when the bottom of conduct band cross with Fermi level?
Post by: hejun8035 on October 2, 2010, 06:29

Thank you help！