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KFM: Fachverband Kristalline Festkörper und deren Mikrostruktur

KFM 11: Ferroics - Domains and Domain Walls (joint session KFM/MA)

KFM 11.4: Talk

Wednesday, March 18, 2020, 16:00–16:20, TOE 317

Dimerized phases in IrTe2: phase diagram from a first-principles-derived model — Gabriele Saleh and •Sergey Artyukhin — Italian Institute of Technology, Genova, Italy

Materials with strong spin-orbit coupling have attracted recent interest due to their non-trivial magnetism and topological properties. IrTe2 combines some of the strongest spin-orbit-coupled cations and anions, and shows below 220 K a puzzling sequence of ordered phases with different patterns of short Ir-Ir bonds (dimers), some of which break the inversion symmetry. In spite of active efforts of the community, first principles simulations have struggled to describe the energetics of these phases, especially when the spin-orbit coupling is accounted for. Here we discuss a simplified model that captures dimer energetics, and use it to calculate the phase diagram and discuss the structure of domain walls. The choice of the model parameters is guided by first-principles simulations.