Author Topic: Is the materials metalic when the bottom of conduct band cross with Fermi level?  (Read 12062 times)

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Offline hejun8035

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

« Last Edit: September 30, 2010, 22:08 by hejun8035 »

Offline zh

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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.
« Last Edit: October 1, 2010, 01:52 by zh »

Offline Nordland

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Yes it is metallic.

Offline hejun8035

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Thank you help!