Ab initio prediction of half-metallic ferromagnetic metamaterials composed of alkali metals with nitrogen

作者：Zberecki Krzysztof^*; Adamowicz Leszek; Wierzbicki Michal

来源：Physica Status Solidi B-Basic Solid State Physics, 2009, 246(10): 2270-2278.

DOI：10.1002/pssb.200945121

The first-principles full-potential linearized augmented plane-wave method based on density functional theory is used to investigate electronic structure and magnetic properties of I(A) subgroup elements with nitrogen (LiN, NaN, KN, and RbN) in assumed three types of crystalline structure (rock salt, wurtzite, and zinc-blende). We find that, due to the spin polarized p orbitals of N, all four compounds are half-metallic ferromagnets with wide energy bandgaps (up to 2.0 eV). The calculated total magnetic moment in all investigated compounds for all three types of crystal structure is exactly 2.00 mu(B) per formula unit. The predicted half-metallicity is robust with respect to lattice-constant contraction. In all the cases ferromagnetic phase is energetically favored with respect to the paramagnetic one. These theoretical results extend the range of materials which are potential candidates for synthesizing new magnetic systems needed in spin electronics.

• 出版日期2009-10