Organic Materials Database

Magnetic excitation spectra on the Organic Materials Database (OMDB)

Virtual material science platform for organic magnets: Researchers at Nordita and KTH have taken an important step forward for predictive modelling of magnetic materials. We have developed a scheme for high throughput calculations of dynamical magnetic properties, using as input only the crystallographic structures of the materials. By means of this technique a data set for crystalline organic magnets has been produced containing for each system predictions of the local magnetic moments (spins), the strength of the pairwise magnetic interactions, the ground state pattern of the magnetization, and the characteristics of the dynamics of the interacting spins. Quantum magnetic systems, with often competing ground states and phases, are a challenge for ab initio modelling addressed in the present work. The new dataset has been stored in the Organic Materials Database (OMDB), a platform for virtual material science experiments. In combination with advanced pattern matching algorithms, the data enables an OMDB user to query for materials with desired properties. An important use case is for a researcher to mine for materials to synthesize and characterize with in-house resources, for later consideration for experiments at large facility neutron instruments.

Spin wave excitations of magnetic metalorganic materials
Johan Hellsvik, Roberto Díaz Pérez, R. Matthias Geilhufe, Martin Månsson, Alexander V. Balatsky
Phys. Rev. Materials 4, 024409 (2020).