Daniel Valencia

Modeling Silicon dioxide with EH

Modeling Silicon dioxide with EH

Question/Problem:

  • Can SiO2 oxides with different crystal configuration be model by EH?

Approach:

  • Obtain EK diagrams for quartz and Cristobalite SiO2 from DFT (Vasp) with a hybrid functional.
  • Obtain EH parameters by direct fitting of the EK.

Results/Impact:

  • A common set of parameters that describe SiO2 was obtained.
  • EH parameters are more transferable than TB parameters.