Half-Metallicity, Elasticity and Magnetic Moment of MgN: A first-Principles Study

We report on elastic, electronic and magnetic properties of MgN. This alloy is a strong candidate as a half- metallic material. Such materials are of interest in the field of spintronic applications. Our calculation is first-principles based and is devoted to the Rock salt (RS) and Zinc blend  (ZB) phases of this system. Scalar and relativistic calculations, in the Local Spin Density approximation (LSDA) and Generalized Gradient approximation (GGA), are performed using the FPLO.09 code. Spin and charge maps, calculated using the wien2k code, are reported as well. Among our findings is that  incorporating spin-orbit interaction impairs half-metallicity to some extent and that the energy gap in the spin-up density of states is pressure-dependent up to

.a specific pressure