Dresden 2020 – wissenschaftliches Programm
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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: Vortrag
Mittwoch, 18. März 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.