Berlin 2018 – wissenschaftliches Programm

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KFM: Fachverband Kristalline Festkörper und deren Mikrostruktur

KFM 6: Ferroelectric Domain Walls II (joint session KFM/TT)

KFM 6.1: Hauptvortrag

Montag, 12. März 2018, 15:00–15:30, EMH 225

First-principles studies of ferroelectric and ferroelastic domain walls — •Jorge Íñiguez — Materials Research and Technology Department, Luxembourg Institute of Science and Technology, Avenue des Hauts-Fourneaux 5, L-4362 Esch/Alzette, Luxembourg

I will present our latest theoretical predictions on how to control the properties of functional oxides, and even induce completely new behaviors, by appropriately engineering their nano-structure, domains or domain walls. I will focus on two different research directions. On one hand, I will discuss ways to engineer ferroelectric and ferroelastic domain walls so they acquire specific properties (conductive, magnetic, topological) not present in the surrounding domains. On the other hand, I will show predictions that ferroelectric domain walls can be used to control heat currents, and can even act as phonon filters. Finally, I will also describe briefly the first-principles-based (second-principles) large-scale simulation methods that we use in most of our investigations.

Works done in collaboration with many colleagues, in particular H.J. Zhao, M.A.P. Gonçalves and C. Escorihuela-Sayalero (LIST); M. Royo, J.A. Seijas-Bellido and R. Rurali (ICAMB-CSIC); and J. Junquera and P. García-Fernández (U. Cantabria). Work at LIST funded by the Luxembourg National Reserach Fund through the CORE (Grant C15/MS/10458889 NEWALLS), PEARL (Grant P12/4853155/Kreisel COFERMAT) and AFR (Grant No. 9934186) programs.