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Important Matters
Important Matters
5:51 PM
6
Q: Is there an energy gap correction factor that needs to be used in DFT calculations?

Ujjawal ModanwalI am a beginner and have performed the DFT calculation in Quantum ESPRESSO for calculation of the direct and indirect bandgap of Silicon. I found the indirect bandgap to be 0.6551 eV. Now, I have several doubts: 1)Is this calculated indirect bandgap at room temp. or at 0K? 2)If it is at room temp...

density-functional-theory electronic-structure band-structure quantum-espresso brillouin-zone
 

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