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Scripts, Tutorials and Applications / ElectricFieldConstraint support for BaTiO3 structure
« on: January 3, 2025, 05:04 »
Hello,
Please help with how to apply an external electric field to the BaTiO3 unit cell structure using a Hybrid (HSE06) function in QuantumATK. I used the ElectricfieldConstraint property for applying a certain voltage on the Z-axis of the BaTiO3 unit cell. Still, its bandgap and density of states do not change remain the same as the optimized unit cell value. Please find the attachment below and whatelse needs to be modified to work. What parameters should be used when applying an external electric field to the BaTiO3 unit cell structure?
Another way to work on the external electric field on the BaTiO3 unit cell structure. Please reply someone.
Thanks
Please help with how to apply an external electric field to the BaTiO3 unit cell structure using a Hybrid (HSE06) function in QuantumATK. I used the ElectricfieldConstraint property for applying a certain voltage on the Z-axis of the BaTiO3 unit cell. Still, its bandgap and density of states do not change remain the same as the optimized unit cell value. Please find the attachment below and whatelse needs to be modified to work. What parameters should be used when applying an external electric field to the BaTiO3 unit cell structure?
Another way to work on the external electric field on the BaTiO3 unit cell structure. Please reply someone.
Thanks