MoP${}_3$SiO${}_{11}$: a $4d^3$ honeycomb antiferromagnet with disconnected octahedra

Abstract

We report the crystal structure and magnetic behavior of the $4d^3$ spin-$\frac{3}{2}$ silicophosphate MoP${}_3$SiO${}_{11}$ studied by high-resolution synchrotron x-ray diffraction, neutron diffraction, thermodynamic measurements, and ab initio band-structure calculations. Our data revise the crystallographic symmetry of this compound and establish its rhombohedral space group ($R\bar{3}c$) along with the geometrically perfect honeycomb lattice of the Mo${}^{3+}$ ions residing in disconnected MoO${}_6$ octahedra. Long-range antiferromagnetic order with the propagation vector $\mathbf{k}=0$ observed below $T_N=6.8$ K is a combined effect of the nearest-neighbor in-plane exchange coupling $J\simeq 2.6$ K, easy-plane single-ion anisotropy $D\simeq 2.2$ K, and a weak interlayer coupling $J_c\simeq 0.8$ K. The 12% reduction in the ordered magnetic moment of the Mo${}^{3+}$ ions and the magnon gap of $\Delta \simeq 7$ K induced by the single-ion anisotropy further illustrate the impact of spin-orbit coupling on the magnetism. Our analysis puts forward single-ion anisotropy as an important ingredient of $4d^3$ honeycomb antiferromagnets despite their nominally quenched orbital moment.

arXiv commentpublished version

References in corpus (45)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Maximally-localized generalized Wannier functions for composite energy bands
• Kitaev quantum spin liquid - concept and materialization
• Spin-Orbit Physics Giving Rise to Novel Phases in Correlated Systems: Iridates and Related Materials
• The ALPS project release 1.3: open source software for strongly correlated systems
• Models and Materials for Generalized Kitaev Magnetism
• Finite-Size Scaling of the Ground State Parameters of the Two-Dimensional Heisenberg Model
• Physics of the Kitaev model: fractionalization, dynamical correlations, and material connections
• Predicting the Spin-Lattice Order of Frustrated Systems from First-Principles
• Interplay between Kitaev interaction and single ion anisotropy in ferromagnetic CrI${}_3$ and CrGeTe${}_3$ monolayers
• Cluster algorithms for general-S quantum spin systems
• Generalized Directed Loop Method for Quantum Monte Carlo Simulations
• Fundamental Spin Interactions Underlying the Magnetic Anisotropy in the Kitaev Ferromagnet CrI${}_3$
• Affleck-Kennedy-Lieb-Tasaki State on a Honeycomb Lattice is a Universal Quantum Computational Resource
• Possible Kitaev Quantum Spin Liquid State in 2D Materials with S=3/2
• Microscopic mechanism for higher-spin Kitaev model
• Phase separation and frustrated square lattice magnetism of Na1.5VOPO4F0.5
• Topological magnonics in the two-dimensional van der Waals magnet CrI3
• Magnetic Anisotropy in Spin-3/2 with Heavy Ligand in Honeycomb Mott Insulators: Application to CrI${}_3$
• Site dilution of quantum spins in the honeycomb lattice
• Antiferromagnetism at T > 500 K in the Layered Hexagonal Ruthenate SrRu2O6
• The Two-Dimensional Square-Lattice S=1/2 Antiferromagnet Cu(pz)${}_2$(ClO${}_4$)${}_2$
• Localized itinerant electrons and unique magnetic properties of SrRu2O6
• High antiferromagnetic transition temperature of a honeycomb compound SrRu${}_2$O${}_6$
• First-principles modelling of magnetic excitations in Mn12
• Spin waves and spin-state transitions in a ruthenate high-temperature antiferromagnet
• Magnetic properties of the quasi-two-dimensional S = 1/2 Heisenberg antiferromagnet [Cu(pyz)2(HF2)]PF6
• Electronic structure and the origin of the high ordering temperature in SrRu2O6
• DFT+DMFT study on soft moment magnetism and covalent bonding in SrRu${}_2$O${}_6$
• Magnetic pyroxenes LiCrGe2O6 and LiCrSi2O6: dimensionality crossover in a non-frustrated S=3/2 Heisenberg model
• Nontrivial Triplon Topology and Triplon Liquid in Kitaev-Heisenberg-type Excitonic Magnets
• Square-lattice magnetism of diaboleite Pb2Cu(OH)4Cl2
• Kitaev magnetism through the prism of lithium iridate
• Highly frustrated magnetism in relativistic ${\mathbf{d}}^4$ Mott insulators: Bosonic analog of Kitaev honeycomb model
• Two-dimensional Valence Bond Solid (AKLT) states from $t_{2g}$ electrons
• Structure and magnetism of Cr2BP3O12: Towards the quantum-classical crossover in a spin-3/2 alternating chain
• Large Easy Axis Anisotropy in the One-Dimensional Magnet BaMo(PO${}_4$)${}_2$
• Spectroscopic signatures of molecular orbitals on a honeycomb lattice
• (CuCl)LaTa2O7 and quantum phase transition in the (CuX)LaM2O7 family (X = Cl, Br; M = Nb, Ta)
• Magnetic and electronic ordering phenomena in the [Ru${}_2$O${}_6$] honeycomb lattice compound AgRuO${}_3$
• Hybridization and spin-orbit coupling effects in quasi-one-dimensional spin-1/2 magnet Ba3Cu3Sc4O12
• Microscopic analysis of the magnetic form factor in low-dimensional cuprates
• Raman spectroscopy of the low dimensional antiferromagnet with large Neel temperature SrRu2O6
• Competing valence bond and symmetry breaking Mott states of spin-3/2 fermions on a honeycomb lattice
• Stripe order and magnetic anisotropy in the $S=1$ antiferromagnet BaMoP${}_2$O${}_8$

Cited by in corpus (2)

• Magnetism and field-induced effects in the S = 5/2 honeycomb lattice antiferromagnet FeP3SiO11
• Theoretical analysis of single-ion anisotropy in $d^3$ Mott insulators