Enhancing magnetic dipole emission in Eu-doped SrMO3 (M = Ti, Zr, Hf): First-principles calculations

Magnetic dipole (MD) spontaneous emission plays a vital role in the field of optical magnetism, which has been observed in trivalent lanthanide ions. In this case, the luminescence properties of the MD are largely affected by the crystal field symmetry at the embedding trivalent lanthanide ion site, but the correlation between the doping properties and the MD emission has not been fully understood. Here, we systematically investigate the doping properties of Eu in SrMO3 (M = Ti, Zr, Hf) using first-principles calculations, in order to maximize the MD emission efficiency of the Eu-doped perovskites. By analyzing the formation energies under the accessible growth conditions, we determine the ideal conditions for Eu-doped perovskites that could maximize the MD emission. We also theoretically demonstrate the spin flipping emission mechanism of Eu3+. Our study thus provides a guideline for the design of highly efficient MD emission materials.