Structural, Mechanical, Electronic, and Magnetic Properties of LiO in Cesium Chloride, Rocksalt and Zinc-blende Structures

The structural, mechanical, electronic, lattice dynamic and magnetic properties of LiO in the Cesium Chloride (CsCl), Rocksalt (Rs) and Zinc-blende (ZB) structures is presented. The first-principles calculations was implemented using the spin-polarized (DFT) approach. It was observed that LiO compound exhibits ferromagnetic (FM) character at the equilibrium lattice constants in the three phases. Applying the stability conditions for cubic phases, the calculations reveal that the compound is mechanically unstable. The study also confirmed that except for the ZB structure which exhibits the brittle property, the others portray ductile nature and they are of good plasticity. We find also that the LiO structures can be synthetized, and their half-metallic property can be preserved over a broad ambit of the lattice contraction which offers the possibility to epitaxially grow such compound on a wide range of semiconductors.

Keywords
Half-metallic ferromagnetism; Spin-polarization; Band structure; Density of state