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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
We study the dynamical structure factor of the spin-1 pyrochlore material NaCaN 2 F 7 , which is well described by a weakly perturbed nearest-neighbour Heisenberg Hamiltonian, Our three approaches—molecular dynamics simulations, stochastic dynamical theory, and linear spin wave theory—reproduce remarkably well the momentum dependence of the experimental inelastic neutron scattering intensity as well as its energy dependence with the exception of the lowest energies. Here, we discuss two surprising aspects and their implications for quantum spin liquids in general: the complete lack of sharp quasiparticle excitations in momentum space and the success of the linear spin wave theory in a regime where it would be expected to fail for several reasons.