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article
On the nature of the (de)coupling of the magnetostructural transition in Er5Si4
Abstract
In this report, a successful thermodynamical model was employed to understand the structural transition in Er5Si4, able to explain the decoupling of the magnetic and structural transition. This was achieved by DFT calculations, which were used to determine the energy differences at 0K, using a LSDA+U approximation. It was found that the M structure is the stable phase at low temperatures, as verified experimentally with a value of Delta F-0=-0.262eV. Finally, a variation of Seebeck coefficient (similar to 6 mu V) was determined at the structural transition, which allows to conclude that the electronic entropy variation is negligible in the transition. (C) 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim