An ab initio study of nitride-based heteroepitaxial interfaces that uses norm-conserving pseudopotentials and explicitly treats the strain due to lattice mismatch is presented. Strain effects on the band offsets range from 20% to 40%. The AlN/GaN/InN interfaces ͑with AlN in-plane lattice constant͒ are all of type I, while the Al 0.5 Ga 0.5 N/AlN zinc-blende ͑001͒ interface is of type II. Further, the bulk polarizations in wurtzite AlN and GaN are Ϫ1.2 and Ϫ0.45 C/cm 2 , respectively, and the interface contribution to the polarization in the GaN/AlN wurtzite multiquantum-well is small. ͓S0163-1829͑97͒52912-2͔With the recent demonstration of stimulated emission in the blue region of the spectrum from a nitride-based multiquantum-well structure, 1 interest in the nitride-based semiconductors has burgeoned. This discovery has served to underscore the very attractive properties of the nitride-based materials, which include a wide band gap and the ability to form a continuous range of solutions of GaN, AlN, and InN, materials that have very different band gaps. This latter property makes possible the engineering of band gaps that span the range from the deep ultraviolet to the visible. Not surprisingly the potential technological importance of these materials has elicited the interest of a number of theoretical groups. [3][4][5][6][7] In spite of this, the strained interfaces of these lattice mismatched materials have not been studied. We find that strain effects are significant, inducing changes of 20% to 40% in the value of the band offset and that these changes increase with decreasing in-plane lattice parameter. The AlN/GaN/InN interfaces are all of type I, while the Al 0.5 Ga 0.5 N/AlN zinc-blende ͑001͒ interface is found to be of type II. Finally, we studied the GaN/AlN wurtzite interface, where qualitatively new features, namely pyroelectric and piezoelectric effects, appear due to the low symmetry of the wurtzite lattice.The standard ab initio plane-wave pseudopotential method [8][9][10] was employed in the calculations. The energy cutoff for the plane-wave expansion was 50 Ry to ensure convergence of the nitrogen pseudopotential. We used the equivalent of ten k points for bulk and superlattice calculations in the zinc-blende structure 11 and six k points for calculations of the wurtzite structure.12 Convergence both in the size of the plane-wave basis and in the number of special points has been carefully checked. The Perdew-Zunger parametrization 13 of the Ceperley-Alder form 14 of the exchange-correlation energy was used. For interface calculations, we employed 4ϩ4 superlattices ͑16 atoms͒ along the ͑001͒ and ͑0001͒ directions. Nonlocal, norm-conserving pseudopotentials [15][16][17] were included using the KleinmanBylander approach.18 For nitrogen, we used a neutral configuration as the atomic reference for all states.In pseudopotentials where d electrons are treated as core electrons, experience with II-VI semiconductors 19 has shown that the inclusion of the nonlinear core correction 20 results in a subst...