New answers tagged band-structure
4
votes
Accepted
Determining the Nature of a Material's Band Structure: Metallic or Semi-Metallic?
(Edited after discussion with the asker and seeing the zoomed-in band structures. A commenter suggested adding Addison of hybrid functionals as a correction to the band gap underestimation of [...
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11
votes
Accepted
Fermi Energy in Band Structure
In electronic structure calculations of finite systems, there is a well-defined energy scale: 0 is the vacuum energy, and any electron with positive energy is unbound.
For materials, the story is ...
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