On the nature of the (de)coupling of the magnetostructural transition in Er5Si4

authors	Costa, RM; Belo, JH; Barbosa, MB; Algarabel, PA; Magen, C; Morellon, L; Ibarra, MR; Goncalves, JN; Fortunato, NM; Amaral, JS; Araujo, JP; Pereira, AM
nationality	International
journal	PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
author keywords	density functional theory; first-principles; free energy model; magnetocaloric effect; structural phase transition
keywords	MAGNETIC REFRIGERATION
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
publisher	WILEY-V C H VERLAG GMBH
issn	0370-1972
year published	2017
volume	254
issue	10
digital object identifier (doi)	10.1002/pssb.201700143
web of science category	Physics, Condensed Matter
subject category	Physics
unique article identifier	WOS:000412897900019