I am trying to calculate the electronic properties of a vdW heterostructure with the application of the external electric filed. What will be the suitable value for the emaxpos and eopreg in the input file? Using the default values, the bandgap of the monolayers are changing with electric field. Can anybody guide me?
My dear Dipali,
Refer to my previous answer (recommended answer) to a similar question of Vaishali, here, in ResearchGate:
https://www.researchgate.net/post/How_to_apply_electric_field_in_quantum_espresso_code
========================= The answer=============================
An (external) electric field is usually implemented in Quantum Espresso input file (pw.x) as an external linear (sawtooth) potential, in V/Å units. For example 0.5 V/Å is 0.5 × 0.0194469054 = 0.0097234527 in atomic units. Therefore, set input variable (tefield=.true.), for transverse fields or (lelfield=.true.) for longitudinal fields.
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hank you and best wishes.
How to introduce Electric field effects using VASP, that is, what are the required flags?
Can we change the frequency of the Sawtooth applied electric field? Or in other words, I want to see the effect of different oscillations on my structure (GHz or Thz) oscillations
Is that possible in Quantum espresso?
Muhammad Hamza El-Saba
Megha Sharma
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