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KR: Fachgruppe Kristallographie

KR 4: Multiferroics I (DF jointly with DS, KR, MA, TT)

KR 4.9: Vortrag

Mittwoch, 18. März 2015, 11:45–12:00, EB 107

Monte Carlo approach to the ferroelectric phase transition in hexagonal manganites — •Thomas Lottermoser¹, Martin Lilienblum¹, Andres Cano², and Manfred Fiebig¹ — ¹ETH Zurich, Zurich, Switzerland — ²Université de Bordeaux, Pessac, France

Despite several experimental and theoretical efforts in recent years the nature of the structural high temperature phase transition in the hexagonal manganites and its relation to the occurrence of a ferroelectric polarization in this materials is still not fully understood. Experimental data give two contradicting answers to this problem. Some experiments indicate a simultaneous appearance of the polarization in a single structural phase transition while others hint to a second phase transition several hundred Kelvin below the structural transition. In order to clarify these contradictions we performed Monte Carlo simulations based on the so-called clock model. In this model the six trimerization states of the manganite crystal structure are represented by six clock vectors in the complex plane. From the simulation data we calculated the temperature dependence of the complex structural order parameter and the induced ferroelectric polarization. The results point to a single phase transition with a strongly suppressed polarization contribution at high temperatures. This is experimentally confirmed by direct measurements of the ferroelectric polarization using optical second harmonic generation. Contradictions with other experimental data can be explained as finite size effects depending on the length scale of the experimental probe.