Stabilization of zigzag order in NiPS${}_3$ via positive biquadratic interaction

Abstract

Despite extensive research, the precise spin Hamiltonian of the van der Waals antiferromagnet NiPS${}_3$ -- which hosts a zigzag-ordered ground state -- remains debated. While consensus has emerged on ferromagnetic nearest-neighbor ($J_1$) and antiferromagnetic third-nearest-neighbor ($J_3$) Heisenberg interactions, recent studies suggest a biquadratic ($B$) exchange term may also play a role, though its estimated magnitude varies widely. To address this controversy, we perform density functional theory calculations and extract a positive biquadratic interaction with $B/J_3\approx 0.44$. Within the minimal $J_1$-$J_3$-$B$ model, we show that these parameters naturally stabilize zigzag ordering using minimally augmented spin-wave theory. Density-matrix renormalization group calculations further validate our extracted parameters as a reasonable description of the ground state. Although fully resolving the spin Hamiltonian of NiPS${}_3$ requires further investigation, our findings provide new insights into its biquadratic interaction.

11+11 pages, 8+2 figures

References in corpus (38)

• Layer-dependent Ferromagnetism in a van der Waals Crystal down to the Monolayer Limit
• Discovery of intrinsic ferromagnetism in 2D van der Waals crystals
• The density-matrix renormalization group
• Exchange Monte Carlo Method and Application to Spin Glass Simulations
• $\alpha$-RuCl3: a Spin-Orbit Assisted Mott Insulator on a Honeycomb Lattice
• Relevance of the Heisenberg-Kitaev model for the honeycomb lattice iridates A_2IrO_3
• Neutron tomography of magnetic Majorana fermions in a proximate quantum spin liquid
• Generic spin model for the honeycomb iridates beyond the Kitaev limit
• Magnetic ground state of semiconducting transition metal trichalcogenide monolayers
• Suppression of magnetic ordering in XXZ-type antiferromagnetic monolayer NiPS3
• Electronic and magnetic properties of single-layer MPX${}_3$ metal phosphorous trichalcogenides
• An investigation of the quantum $J_1-J_2-J_3$ model on the honeycomb lattice
• Charge-spin correlation in van der Waals antiferromagenet NiPS3
• Field-induced quantum spin disordered state in spin-1/2 honeycomb magnet Na2Co2TeO6
• Controlling the anisotropy of a van der Waals antiferromagnet with light
• The magnetic exchange parameters and anisotropy of the quasi-two dimensional antiferromagnet NiPS${}_3$
• Ferrimagnetism and anisotropic phase tunability by magnetic fields in Na${}_2$Co${}_2$TeO${}_6$
• Highly sensitive spin-flop transition in antiferromagnetic van-der Waals material MPS3 (M = Ni and Mn)
• Limited ferromagnetic interactions in monolayers of MPS${}_3$ (M=Mn, Ni)
• The magnetic dynamics of NiPS${}_3$
• Terahertz field-induced metastable magnetization near criticality in FePS3
• Giant magnetic in-plane anisotropy and competing instabilities in Na3Co2SbO6
• Thickness dependence of electronic structure and optical properties of a correlated van der Waals antiferromagnet NiPS${}_3$ thin film
• Quantum stabilization of classically unstable plateau structures
• Ni-based transition-metal trichalcogenide monolayer: a strongly correlated quadruple-layer graphene
• Observation of a 1/3 Magnetisation Plateau Phase as Evidence for the Kitaev Interaction in a Honeycomb-Lattice Antiferromagnet
• Gapless quantum spin liquid in a honeycomb $\Gamma$ magnet
• Spin wave Hamiltonian and anomalous scattering in NiPS${}_3$
• Quantum Phases in the Honeycomb-Lattice $J_1$--$J_3$ Ferro-Antiferromagnetic Model
• Dimensionality crossover to 2D vestigial nematicity from 3D zigzag antiferromagnetism in an XY-type honeycomb van der Waals magnet
• Evidence of columnar order in the fully frustrated transverse field Ising model on the square lattice
• Low-energy excitations and magnetic anisotropy of the layered van der Waals antiferromagnet Ni${}_2$P${}_2$S${}_6$
• Proximate Dirac spin liquid in honeycomb lattice $J_1$-$J_3$ XXZ model: Numerical study and application to cobaltates
• Effect of biquadratic magnetic exchange interaction in the 2D antiferromagnets MPS_3 (M = Mn, Fe, Co, Ni)
• Spin Waves and Dirac Magnons in a Honeycomb Lattice Zig-zag Antiferromagnet BaNi2(AsO4)2
• Semiclassical evidence of columnar order in the fully frustrated transverse field Ising model on the square lattice
• Spin model for the Honeycomb $\mathrm{NiP}{\mathrm{S}}_3$
• Demystifying quantum escapism on the honeycomb lattice