Ab initio determination of the electronic structure of beryllium-, aluminum-, and magnesium-nitrides: A comparative study

We have investigated the electronic properties, in different crystal phases of the Be₃N₂ (alpha and beta), AlN (wurtzite and zinc blende) and Mg₃N₂, compounds within an all-electron ab initio linear combination of atomic orbitals self-consistent-field-Hartree-Fock approximation with a posteriori density-functional correction. Results include lattice parameters, bulk moduli and its derivative, band structure, density-of-states, charge density, and Mulliken population analysis. We also presented aluminum nitride band calculations obtained by various methods, showing that our results lie within previously calculated values and in good agreement with experimental data. Addionally the alpha phase of beryllium nitride, presents a direct band gap of 4.47 eV and might have application in blue/UV light-emitting diodes and lasers.