Magnetic exchange : what are the orbitals bridging the interaction?

Magnetic materials and in the recent years multiferroic materials (coupling spin and electronic degrees of freedom) have been extensively studied. Indeed, their properties are fascinating and the understanding of the microscopic origin (nature of the atoms, geometry) of their magnetic orders or their magneto-electric couplings is a crucial subject of research for material design with specific properties.

The structure/properties relationship is thus a fundamental research subject to which the present internship belongs.

In transition metal oxides, the magnetic effective interactions can be direct, or mediated by ligands, bridging the magnetic atoms. What are the ligand orbitals bridging the magnetic interactions ? How can we define them and compute them ? That is the question we plan to tackle during this internship.

This work will be conducted in the Institute Laue Langevin (ILL) in Grenoble, France. The ILL is the world's leading facility in neutron science & technology and neutrons diffraction one of the best technique for investigating magnetism at the atomic level. This internship will take place between the Theory and Scientific computing groups of ILL.