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