$x$-[Pd(dmit)${}_2$]${}_2$ as a quasi-1D, scalene Heisenberg model

Abstract

From first principles, we calculate the Heisenberg interactions between neighboring dimers in several compounds within the Et${}_n$Me${}_{4-n}X$[Pd(dmit)${}_2$]${}_2$ (Et = ethyl, Me = methyl, dmit = 2-thioxo-1,3-dithiole-4,5-dithiolate) family using an atomistic approach; with broken-symmetry density functional theory. In all materials, we find a scalene triangular model where the strongest exchange coupling along one crystallographic axis is up to three times larger than the others and that frustration further enhances this quasi-one-dimensionality. We calculate the Néel ordering temperature via the chain random phase approximation (CRPA). We show that the difference in the frustrated interchain couplings is equivalent to a single bipartite interchain coupling, favoring long-range magnetic order. We find that the Néel ordering temperatures are in good agreement with the experimentally measured values for most compounds.

References in corpus (32)

• Quantum Spin Liquid States
• Variational study of triangular lattice spin-1/2 model with ring exchanges and spin liquid state in κ-(ET)_2 Cu_2 (CN)_3
• Dynamics of coupled quantum spin chains
• Quantum frustration in organic Mott insulators: from spin liquids to unconventional superconductors
• Neel Temperature of Quasi-Low-Dimensional Heisenberg Antiferromagnets
• Two spin liquid phases in the spatially anisotropic triangular Heisenberg model
• Temperature Dependence of the Magnetic Susceptibility for Triangular-Lattice Antiferromagnets with spatially anisotropic exchange constants
• Finite-temperature dynamical magnetic susceptibility of quasi-one-dimensional frustrated spin-1/2 Heisenberg antiferromagnets
• Spin Liquid Phase in Anisotropic Triangular Lattice Heisenberg Model: Exact diagonalization and density-matrix renormalization group calculations
• Quasi-1D spin-1/2 Heisenberg magnets in their ordered phase: correlation functions
• Absence of magnetic thermal conductivity in the quantum spin liquid candidate EtMe3Sb[Pd(dmit)2]2 -- revisited
• Mott Transition in a Valence Bond Solid Insulator with a Triangular Lattice
• Thermal conductivity of the quantum spin liquid candidate EtMe3Sb[Pd(dmit)2]2: No evidence of mobile gapless excitations
• Ab initio two-dimensional multiband low-energy models of EtMe_3Sb[Pd(dmit)_2]_2 and κ-(BEDT-TTF)_2Cu(NCS)_2 with comparisons to single-band models
• Towards mechanomagnetics in elastic crystals: insights from [Cu(acac)${}_2$]
• Possibility of Gapless Spin Liquid State by One-dimensionalization
• Supersolid Order of Frustrated Hard-Core Bosons in a Triangular Lattice System
• Geometrical frustration in the spin liquid beta'-Me3EtSb[Pd(dmit)2]2 and the valence bond solid Me3EtP[Pd(dmit)2]2
• Correlated materials design: prospects and challenges
• Magnetic order in coupled spin-half and spin-one Heisenberg chains in anisotropic triangular-lattice geometry
• NMR relaxation rates in spin-1/2 antiferromagnetic chains
• Cation Dependence of the Electronic States in Molecular Triangular Lattice System β'-X[Pd(dmit)_2]_2: A First-principles study
• Spin liquid phase due to competing classical orders in the semiclassical theory of the Heisenberg model with ring exchange on an anisotropic triangular lattice
• Spin liquid phase in the semiclassical theory of the Heisenberg model on an anisotropic triangular lattice with ring exchange
• Presence and absence of itinerant gapless excitations in the quantum spin liquid candidate EtMe${}_3$Sb[Pd(dmit)${}_2$]${}_2$
• Spin liquid phase in a spatially anisotropic frustrated antiferromagnet
• Variational Studies of Triangular Heisenberg Antiferromagnet in Magnetic Field
• Electronic Correlation and Geometrical Frustration in Molecular Solids -- A Systematic ab initio Study of ${\beta }^{\prime }$-$X$[Pd(dmit)${}_2$]${}_2$
• Importance of anisotropy in the spin-liquid candidate Me3EtSb[Pd(dmit)2]2
• Temperature-dependent logarithmic corrections in the spin-1/2 Heisenberg chain
• Frustration, ring exchange, and the absence of long-range order in EtMe${}_3$Sb[Pd(dmit)${}_2$]${}_2$: from first principles to many-body theory
• Boundary-limited and glassy-like phonon thermal conduction in EtMe${}_3$Sb[Pd(dmit)${}_2$]${}_2$

Cited by in corpus (2)

• Unconventional dual 1D-2D quantum spin liquid revealed by $ab$ $initio$ studies on organic solids family
• $Ab$ $initio$ derivation and exact-diagonalization analysis of low-energy effective Hamiltonians for ${\beta }^{\prime }$-X[Pd(dmit)${}_2$]${}_2$