Research Objective 1 (RO1) was fully achieved for Ni3TeO6, famous for its colossal ME effect, by a series of DFT electronic and magnetic structure calculations, DFT magnetocrysalline anisotropy calculations, DFT exchange interactions calculations, implementation of the above to atomistic spin dynamics simulations, and DFT lattice dynamics calculations. The results reproduce the experimental values previously observed. The latter DFT results were used in atomistic spin dynamics simulations, for the calculation of the magnetic phase transition and magnon dispersion relation, which agree with the experimentally observed excitations reported previously by Skiadopoulou et.al.. DFT lattice dynamics calculations were performed using the magnetic ground state of Ni3TeO6, resulting in phonon frequencies in good agreement with experiments.
Research Objectives 2 and 3 (RO2 and RO3) were fully achieved for Ni2CoTeO6 and NiCo2TeO6 compounds, by a series of DFT electronic and magnetic structure calculations, synthesis, ME properties and spin and lattice dynamics experiments. Single crystals and polycrystalline pellets of Ni2CoTeO6 and NiCo2TeO6 were successfully synthesized. The magnetic structures of both compounds correspond to an incommensurate AFM helical spin order. Ni2CoTeO6 and NiCo2TeO6 evidence an interplay of magnetic and dielectric properties. Lattice (phonons) and spin (magnons) dynamics experiments reveal several spin excitations, highly sensitive to external magnetic fields, as well as phonons coupled to magnons.
In summary, EMAGICS succeeded at proposing a theoretical explanation of the underlying quantum level mechanisms of the ME coupling in Ni3TeO6. In addition, the new MF compounds Ni2CoTeO6 and NiCo2TeO6 were proposed, synthesized and experimentally investigated.
Part of the results above were published in Physical Review B.
A second manuscript is under preparation from the spin dynamics calculations.
The work done within EMAGICS project was discussed during the ABINIT workshop in September 2019, and presented at the international conference INTERMAG21.
The importance and impact of ME materials and electromagnonics in our society were promoted in a series of outreach activities, among which a presentation of a 3D atomic and magnetic interactive model at PROBE research pop-up festival, organized by TCD and Dublin Science Gallery. The fellow also took part in online workshops with primary school students in Dublin, entitled NANOWOW and organized by AMBER.