Stabilizing and increasing the magnetic moment of half-metals: The role of Li in half-HeuslerLiMnZ(Z=N,P,Si)

Due to their similarities to metastable zinc-blende half-metals, we systematically examined the half-Heusler compounds $\ensuremath{\beta}\text{-LiMn}Z$ ($Z=\text{N},\text{P}$ and Si) for their electronic, magnetic, and stability properties at optimized lattice constants and strained lattice constants that exhibit half-metallic properties. We also report the other phases of the half-Heusler structure ($\ensuremath{\alpha}$ and $\ensuremath{\gamma}$ phases), but they are unlikely to be grown. The magnetic moments of these stable Li-based compounds are expected to reach as high as $4{\ensuremath{\mu}}_{\mathrm{B}}$ per unit cell when $Z=\text{Si}$ and $5{\ensuremath{\mu}}_{\mathrm{B}}$ per un…