Comparison of wurtzite atomistic and piezoelectric continuum strain models: Implications for the electronic band structure

We compare continuum and atomistic models for the electromechanical fields in wurtzite GaN/AlN quantum dots and their relative impact on the electronic band structure. Qualitative agreement between atomistic strain calculations and continuum elastic models for a wurtzite hexagonal quantum-dot structure is demonstrated; however, significant quantitative discrepancies of up to 100 meV are observed. A smaller difference of approximately 15 meV is found between fully coupled and semi-coupled continuum models.