Berlin 2018 – wissenschaftliches Programm
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DS: Fachverband Dünne Schichten
DS 34: Focus Session: Frontiers of Electronic-Structure Theory: Correlated Electron Materials VII (joint session O/TT/MM/DS/CPP)
DS 34.7: Vortrag
Donnerstag, 15. März 2018, 16:45–17:00, HL 001
Critical temperatures as function of magnetic anisotropy in two-dimensional systems from first-principles calculations — •Daniele Torelli — Center for Atomic-Scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Kgs. Lyngby, Denmark
Recent observation of ferromagnetic out-of-plane order in monolayer CrI3 highlights the importance of a microscopic understanding of anisotropy in ground state magnetic systems. Single-ion anisotropy accounts mainly for spin-orbit coupling interaction and, in particular for two-dimensional (2D) materials, it’s crucial to escape the Mermin-Wagner theorem. Here we investigate the variation of critical temperatures as functions of anisotropy in Heisenberg model systems using Metropolis Monte Carlo simulations. Results for square, hexagonal and honeycomb lattices are compared with equivalent simulations in the Ising model, which is confirmed to represent the limit with infinite anisotropy. Based on a new developed computational 2D materials database, we predict a vast number of 2D structures with high critical temperatures. As testing system, relevant Heisenberg exchange couplings and magnetic anisotropy energy in CrI3 monolayer are extracted from first principle calculations and energy mapping analysis, yielding to an estimation of Curie temperature in good agreement with experimental results.