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Magnetoelectric response from first-principles: microscopic understanding and design rules

Tuesday, August 1, 2017 - 12:00
Place: 
Donostia International Physics Center
Who: 
Eric Bousquet, Univerté de Liége, Belgium
Source Name: 
DIPC

First-principles calculations based on density functional theory (DFT) appeared to
be valuable tools to compute the strength of the magnetoelectric response of materials and
to understand its microscopic origin. The methods are becoming sufficiently reliable and
predictive to be used in the search for new magnetoelectric materials. In this talk I will
present the state of the art of the different first-principles techniques that can be used to
compute the magnetoelectric response of a crystal under electric or magnetic fields. I will
show their applications on several systems such as the prototypical magnetoelectric
material Cr2O3, LiFePO4 and the troilite phase of FeS. For each of these systems I will
discuss the different microscopic mechanisms that drive their response: electronic versus
lattice mediated and spin versus orbital origins. Then, I will present two original examples
of strain engineered ferroelectric and magnetoelectric responses in initially “nonfunctional”
materials: CaMnO3 and NaMnF3. I will also profit the occasion to introduce some related
and exotic features of magnetoelectricity: magnetoelectric monopoles and (ferro)toroidal
moments.

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