Optimization after application of Strain (Uniaxial or biaxial)

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Optimization after application of Strain (Uniaxial or biaxial)

#1 Post by rishikanta_m » Tue Sep 13, 2022 4:23 am


If we apply tensile strain along 'c' axis to a hexagonal lattice, should we relax the out of plane lattice parameter (i.e. 'a') in addition to ionic relaxation?
In some papers, I observed they considered relaxation of lattice 'a' and in other papers, they just relax the atomic coordinates.
1. Which one is more reasonable for electronic and optical properties?
2. What should be the case when we apply bi axial strain along 'a'?

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