Ab initio determination of spin Hamiltonians with anisotropic exchange interactions: the case of the pyrochlore ferromagnet Lu${}_2$V${}_2$O${}_7$

Abstract

We present a general framework for deriving effective spin Hamiltonians of correlated magnetic systems based on a combination of relativistic ab initio density functional theory calculations (DFT), exact diagonalization of a generalized Hubbard Hamiltonian on finite clusters and spin projections onto the low-energy subspace. A key motivation is to determine anisotropic bilinear exchange couplings in materials of interest. As an example, we apply this method to the pyrochlore Lu${}_2$V${}_2$O${}_7$ where the vanadium ions form a lattice of corner-sharing spin-1/2 tetrahedra. In this compound, anisotropic Dzyaloshinskii-Moriya interactions (DMI) play an essential role in inducing a magnon Hall effect. We obtain quantitative estimates of the nearest-neighbor Heisenberg exchange, the DMI, and the symmetric part of the anisotropic exchange tensor. Finally, we compare our results with experimental ones on the Lu${}_2$V${}_2$O${}_7$ compound.

arXiv comment12 pages, 6 figures

References in corpus (24)

• Observation of the Magnon Hall Effect
• Challenges in Design of Kitaev Materials: Magnetic Interactions from Competing Energy Scales
• Quantum Excitations in Quantum Spin Ice
• Topological Magnon Insulator in Insulating Ferromagnet
• The thermal Hall effect of spin excitations in a Kagome magnet
• Direct Measurement of the Spin Hamiltonian and Observation of Condensation of Magnons in the 2D Frustrated Quantum Magnet Cs2CuCl4
• Tight-binding models for the new iron based superconductor materials
• Definitive Evidence for Order-by-Quantum-Disorder in Er2Ti2O7
• Multi-step approach to microscopic models for frustrated quantum magnets - the case of the natural mineral azurite
• Ordering in the pyrochlore antiferromagnet due to Dzyaloshinsky-Moriya interactions
• First-principles determination of Heisenberg Hamiltonian parameters for the spin-1/2 kagome antiferromagnet ZnCu3(OH)6Cl2
• Rods of Neutron Scattering Intensity in Yb2Ti2O7: Compelling Evidence for Significant Anisotropic Exchange in a Magnetic Pyrochlore Oxide
• Modified kagome physics in the natural spin-1/2 kagome lattice systems - kapellasite Cu3Zn(OH)6Cl2 and haydeeite Cu3Mg(OH)6Cl2
• Are multiphase competition & order-by-disorder the keys to understanding Yb2Ti2O7?
• Spin dynamics in the presence of competing ferro- and antiferro-magnetic correlations in Yb2Ti2O7
• Liquid-like correlations in single crystalline Y2Mo2O7: an unconventional spin glass
• Anisotropic exchange within decoupled tetrahedra in the quantum breathing pyrochlore Ba3Yb2Zn5O11
• Exchange Interactions and High-Energy Spin States in Mn_12-acetate
• Spin wave spectrum of the quantum ferromagnet on the pyrochlore lattice Lu2V2O7
• Single-ion anisotropy, Dzyaloshinskii-Moriya interaction and negative magnetoresistance of the spin-1/2 pyrochlores R2V2O7
• Determination of effective microscopic models for the frustrated antiferromagnets Cs${}_2$CuCl${}_4$ and Cs${}_2$CuBr${}_4$ by density functional methods
• Origin of the superconducting state in the collapsed tetragonal phase of KFe2As2
• Spin Hamiltonian, {Order Out of a Coulomb Phase} and Pseudo-Criticality in the Highly Frustrated Pyrochlore Heisenberg Antiferromagnet FeF${}_3$}
• Role of layer packing for the electronic properties of the organic superconductor (BEDT-TTF)${}_2$Ag(CF${}_3$)${}_4$(TCE)

Cited by in corpus (12)

• Tunable magnon Weyl points in ferromagnetic pyrochlores
• Ab initio methodology for magnetic exchange parameters: \\Generic four-state energy mapping on Heisenberg spin Hamiltonian
• Importance of Spin-Orbit Coupling in Organic BEDT-TTF and BEDT-TSF Salts
• Signatures of a gearwheel quantum spin liquid in a spin-$\frac{1}{2}$ pyrochlore molybdate Heisenberg antiferromagnet
• Orbital Magnetic Moment of Magnons
• $ab$-$initio$ Approaches for Low-Energy Spin Hamiltonians
• Classical and quantum phases of the pyrochlore $S=1/2$ magnet with Heisenberg and Dzyaloshinskii-Moriya interactions
• Order-by-disorder without quantum zero-point fluctuations in the pyrochlore Heisenberg ferromagnet with Dzyaloshinskii-Moriya interactions
• Data-driven determination of the spin Hamiltonian parameters and their uncertainties: The case of the zigzag-chain compound KCu${}_4$P${}_3$O${}_{12}$
• Microscopic theory of Dzyaloshinsky-Moriya interaction in pyrochlore oxides with spin-orbit coupling
• Symmetry-Induced Universal Momentum-Transfer Dependencies for Inelastic Neutron Scattering on Anisotropic Spin Clusters
• Intrinsic suppression of topological thermal Hall effect in an exactly solvable quantum magnet