Magnetic monolayer Li${}_2$N: Density Functional Theory Calculations

Abstract

Density functional theory (DFT) calculations are used to investigate the electronic and magnetic structures of a two-dimensional (2D) monolayer Li${}_2$N. It is shown that bulk Li${}_3$N is a non-magnetic semiconductor. The non-spinpolarized DFT calculations show that $p$ electrons of N in 2D Li${}_2$N form a narrow band at the Fermi energy $E_{\mathrm{F}}$ due to a low coordination number, and the density of states at the Fermi energy ($g(E_{\mathrm{F}}$)) is increased as compared with bulk Li${}_3$N. The large $g(E_{\mathrm{F}}$) shows instability towards magnetism in Stoner's mean field model. The spin-polarized calculations reveal that 2D Li${}_2$N is magnetic without intrinsic or impurity defects. The magnetic moment of 1.0\,${\mu }_{\mathrm{B}}$ in 2D Li${}_2$N is mainly contributed by the $p_z$ electrons of N, and the band structure shows half-metallic behavior. {Dynamic instability in planar Li${}_2$N monolayer is observed, but a buckled Li${}_2$N monolayer is found to be dynamically stable.} The ferromagnetic (FM) and antiferromagnetic (AFM) coupling between the N atoms is also investigated to access the exchange field strength. {We found that planar (buckled) 2D Li${}_2$N is a ferromagnetic material with Curie temperature $T_c$ of 161 (572) K.}

arXiv commentEuro Phys. Lett. 2017 (Accepted)

References in corpus (14)

• The electronic properties of graphene
• Atomically thin MoS2: A new direct-gap semiconductor
• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Phosphorene: A New 2D Material with High Carrier Mobility
• Layer-dependent Ferromagnetism in a van der Waals Crystal down to the Monolayer Limit
• Electronic transport in two dimensional graphene
• Two and one-dimensional honeycomb structures of silicon and germanium
• Yambo: an \textit{ab initio} tool for excited state calculations
• Electrically Tunable Band Gap in Silicene
• A First-Principles Study of Zinc Oxide Honeycomb Structures
• Silicon and III-V compound nanotubes: structural and electronic properties
• Alternating magnetic anisotropy of Li${}_2$(Li${}_{1-x}{T}_x$)N with $T$ = Mn, Fe, Co, and Ni
• Distortion and electric field control of band structure of silicene

Cited by in corpus (5)

• Long Range Intrinsic Ferromagnetism in Two Dimensional Materials and Dissipationless Future Technologies
• Two Dimensional Ferromagnetic Semiconductor: Monolayer CrGeS${}_3$
• CrAs monolayer: Low buckled two-dimensional half-metal ferromagnet
• Defects-driven magnetism in bulk $\alpha$-Li${}_3$N
• Two-dimensional antiferromagnetic semiconductor T'-MoTeI from first principles