[QE-users] Heterostructure -different crystal symmetry/lattice type

[Ms. Chandrika K.]

Dear all,
I am working on two crystal structures that belong to hexagonal (HAP) and tetragonal (BCZT) lattice types.
I want to model the heterostructure of these two (HAP and BCZT).
a)With reference to above I  obtained lattice mismatch to be  less than 1,is this correct way of doing or should i transform these structures such that they belong to same lattice type like (tetra-tetra or hexagonal-hexagonal).
b) any other method of working towards this.
c) reference links which explain about transformation from one lattice type to another.

Request Quantum Espresso users forum to help me in this regard.

Chandrika Yadav
Research Scholar

  1.

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