Sharif Digital Repository

In this work, after formulating the weakly nonlocal micromorphic equations of motion for non-Bravais crystals with general anisotropy, specialization to diamond structures is made. A critical dilemma is the determination of the elastic moduli tensor appearing in the equations of motion. From the equivalency of these equations with the pertinent equations obtained in the context of lattice dynamics, the expressions of the components of the elastic moduli tensors in terms of the atomic force constants are derived analytically. Subsequently, the atomic force constants are calculated via ab initio density functional perturbation theory (DFPT) with high precision. As a benchmark for the accuracy... 

Computer calculation of photonic band structure for unit cells of various symmetry in the two-dimensional square lattice suggests that the bandgap calculated by traversing the ΓXM triangle in k-space is only reliable when the unit cell is C4v symmetric. For structures of lower symmetry, examining a two-dimensional subset of the first Brillouin zone will give smaller bandgaps