Questions tagged [bandgap]

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The comparison of bandgap value of slab and bulk phase [closed]

I tried to calculate the bandgap of the TiO2-Rutile bulk phase, DFT(not +U) calculation shows the bandgap is about 1.8eV, which is roughly the same as the 1.78eV on the Material Project. When ...
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2 votes
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How would surface state affect the band gap value of semiconductors?

I am struggling to figure out the relationship between bandgap value and surface states. To my understanding, when considering the material that includes surface, there would be some surface states in ...
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5 votes
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How to get the right type of bandgap(indirect/direct) in VASP?

I am trying to calculate the band gap type(Direct or Indirect) of TiO2-Rutile, according to the Material Project, rutile is a direct bandgap type semiconductor. The VBM and CBM are both at the Gamma ...
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6 votes
1 answer
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What parameters should be checked on both unit cell and super cell to make sure the calculations are going fine?

Question is based on further learning about the previously asked question - Do NSCF calculations on Supercell gives different band gap than the Unit Cell? How should I compare SCF and NSCF ...
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