Novel 2D Altermagnetic Vanadium Oxide with a Buckled Lieb Structure

Abstract

Altermagnetism has recently emerged as a highly promising phase for spintronics, offering the combined advantages of both antiferromagnets and ferromagnets. Here, using a first-principles analysis based on density functional theory (DFT), we identify a monolayer V$_2$O crystal in a buckled Lieb lattice as a promising two-dimensional altermagnetic material. The structural and thermal stability of V$_2$O is verified through calculations of the crystal's formation energy, phonon structure, room-temperature ab initio molecular dynamics, and stiffness matrix. The system is found to exhibit auxetic behavior with a negative Poisson's ratio. Our calculations indicate an antiferromagnetic ground state with a local magnetic moment of $2.79\,\mu_{\mathrm{B}}$ per V atom and a magnetocrystalline anisotropy that favors an out-of-plane easy axis. The electronic structure exhibits a momentum-dependent spin splitting of 1.2 eV, which is a characteristic of altermagnets. Inclusion of spin-orbit coupling breaks the symmetry of the quadratic band crossing near the Fermi level, resulting in a large Berry curvature and significant intrinsic spin Hall conductivity around $40\,(\hbar/e)\,\mathrm{S\,cm^{-1}}$. The results demonstrate that monolayer V$_2$O serves as a robust room-temperature altermagnetic platform, exhibiting magnetic anisotropy and spin-dependent transport responses.