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QuantumATK => General Questions and Answers => Topic started by: khariyahA on August 16, 2025, 14:05

Title: Issue to apply uniaxial stress on built heterostructure properly
Post by: khariyahA on August 16, 2025, 14:05

Hi all,

May I know how to apply stress (uniaxial) on heterostructure built and observe the changes in energy band structure. However, there appear to have a really direct method which is simply to "stretch cell" by controlling A, B and C sliders. Wondering if it is correct with this method? Or actually must gone through "optimize geometry" and follow step by step according to the tutorial (as per link given: https://docs.quantumatk.com/tutorials/uniaxial_biaxial_stress/uniaxial_biaxial_stress.html#introduction)?

Please advice and your support really matters to me.
Looking forward to hear from you soon.

Kind regards,

Title: Re: Issue to apply uniaxial stress on built heterostructure properly
Post by: Anders Blom on September 3, 2025, 03:00

It's somewhat straightforward for a bulk crystal, but how the strain should be applied in a heterostructure is much more complex. I don't think it is enough to just change the axes A B or C, you need a more careful analysis, not least because of the lattice mismatch in the interface.