Structural, electronic, and effective-mass properties of silicon and zinc-blende group-III nitride semiconductor compounds - art. no. 165210

The electronic band structures of silicon and the zinc-blende-type III-N se miconductor compounds BN, AlN, GaN, and InN are calculated by using the sel f-consistent full potential linear augmented plane wave method within the l ocal-density functional approximation. Lattice constant, bulk modulus, and cohesive energy are obtained from full relativistic total-energy calculatio ns for Si and for the nitrides. Band structures and total density of states (DOS) are presented. The role played by relativistic effects on the bulk b and structures and DOS is discussed. In order to provide important band str ucture-derived properties, such as effective masses and Luttinger parameter s, the ab initio band structure results are linked with effective-mass theo ry. Electron, heavy-, light-, and split-off-hole effective masses, as well as spin-orbit splitting energies an extracted from the band-structure calcu lations. By using the Luttinger-Kohn 6x6 effective-mass Hamiltonian we deri ve the corresponding Luttinger parameters for the materials. A comparison w ith other available theoretical results and experimental data is made.