First-principles calculations of electronic and magnetic properties of CeN: The LDA + U method

Electronic and magnetic properties of CeN are investigated using first-principles calculations based on density functional theory (DFT) with the LDA + U method. Our results show that CeN is a half-metal. The majority-spin electron band structure has metallic intersections, whereas the minority-spin electron band structure has a semiconducting gap straddling the Fermi level. A small indirect energy gap occurs between X and W. The calculated magnetic moment is 0.99 μ_B per unit cell. (condensed matter: electronic structure, electrical, magnetic, and optical properties)