Spontaneous and Piezo Polarization Versus Polar Surfaces: Fundamentals and Ab Initio Calculations

In this study, the fundamental properties of spontaneous and piezo polarization and surface polarity were defined. It was demonstrated that the Landau definition of polarization as a dipole density could be used in infinite systems. Differences between bulk polarization and surface polarity were distinguished, thus creating a clear identification of both components. This identification is in agreement with numerous experimental data-red shift presence and absence for wurtzite and zinc blende multiquantum wells (MQWs), respectively. A local model of spontaneous polarization was created and used to calculate spontaneous polarization as electric dipole density. The proposed local model correctly predicted the c-axis spontaneous polarization values of nitride wurtzite semiconductors. In addition, the model's results are in accordance with a polarization equal to zero for the zinc blende lattice. The spontaneous polarization values obtained for all wurtzite III nitrides are in basic agreement with earlier calculations using the Berry phase. Ab initio calculations of wurtzite nitride superlattices in Heyd-Scuseria-Ernzerhof (HSE) approximation were performed to derive polarization-induced fields in coherently strained lattices, showing good agreement with the polarization values. Strained superlattice data were used to determine the piezoelectric parameters of wurtzite nitrides, obtaining values that are in basic agreement with earlier data. Zinc blende superlattices were also modeled using ab initio HSE calculations, showing results that are in agreement with the absence of polarization in all nitrides in zinc blende symmetry.