Half-metallic Ferromagnetism in the Rocksalt and Zincblende NaX (X=O, S, Se, Te, and Po)

Abstract

The first-principles full potential linearized augmented plane wave method within spin-polarized density functional theory was used to investigate the structural, electronic, and magnetic properties of NaX compounds in the NiAs, rocksalt (RS), and zincblende (ZB) phases. The results showed that in all compounds, the stable state phase is a nonmagnetic (NM) NiAs structure except for NaO in which the stable state phase is a ferromagnetic (FM) RS structure. The ZB NaX (X=O, S, Se, Te, and Po) and RS NaX (X=O, S, and Se) structures are half-metallic (HM) ferromagnets with an integer magnetic moment of 1μB per formula unit. The half-metallicity originates from hybridization between X p and Na s and p states. The ZB NaO compound is a very robust half-metal which has the HM band gap of 1.25 eV and maintains HM characteristic up to above 40% of the lattice constant contraction. The half-metallicity is also found up to the lattice constant contraction of about 26.3%, 19.6%, 10.4%, and 7.5% for ZB NaS, NaSe, NaTe, and NaPo and 27.1%, 6.4%, and 1.7% for RS NaO, NaS, and NaSe, respectively. The robustness of half-metallicity with respect to the lattice contraction in the HM NaX compounds and their compatibility with the binary semiconductors make them suitable candidates in spintronic applications.