CrAs monolayer: Low buckled two-dimensional half-metal ferromagnet

Abstract

\textit{Ab-initio} calculations based on density functional theory (DFT) are performed to study the structural, electronic, and magnetic properties of two-dimensional (2D) free-standing honeycomb CrAs. We show that CrAs has low buckled stable structure. Magnetic CrAs has larger buckling than non-magnetic CrAs. 2D-CrAs is a ferromagnetic semiconductor for lattice constant $a \leq 3.71$\AA, and above this lattice constant CrAs is a half-metal ferromagnet. 2D-CrAs is shown to be half-metal ferromagnetic with magnetic moment of 3.0$\mu_{\rm{B}}$ per unit cell, at equilibrium structure. The $d_{z}^{2}$ orbital of $e_{g}$ band is completely empty in the spin-down state whereas it is almost occupied in the spin-up state, and the magnetic moment in the $e_{g}$ band is mainly dominated by the $d_{z}^{2}$ orbital of Cr. The $d_{zx}/d_{zy}$ and $d_{xy}$ orbitals of $t_{2g}$ band are partially occupied in the spin-up state and behaves as metal whereas they are insulator in the spin-down state. Phonon calculations confirm the thermodynamic stability of 2D-CrAs. The ferromagnetic (FM) and antiferromagnetic (AFM) interaction between the Cr atoms reveal that the FM state is more stable than the AFM state of 2D-CrAs.