Using first-principles calculations with a hybrid functional, we examined several fundamental issues for heterojunction structures formed by the same material but in different polytypes including the precise location of the boundary and the polarizati . . .

The spontaneous polarization, the valence band offset, and the quantum confinement effect for thin SiC and AlN cubic/hexagonal heterocrystalline superlattices are studied by use of a full potential linear muffin-tin orbital method (FP-LMTO). We find t . . .