Ab-initio based analytical evaluation of entropy in magnetocaloric
materials with first order phase transitions
materials with first order phase transitions
File(s)Piazzi_Ab-initio_based_Physics_Procedia.pdf (1.21 MB)
Published version
Author(s)
Piazzi, M
Zemen, J
Basso, V
Type
Journal Article
Abstract
We combine spin polarised density functional theory and thermodynamic mean
field theory to describe the phase transitions of antiperovskite manganese
nitrides. We find that the inclusion of the localized spin contribution to the
entropy, evaluated through mean field theory, lowers the transition
temperatures. Furthermore, we show that the electronic entropy leads to first
order phase transitions in agreement with experiments whereas the localized
spin contribution adds second order character to the transition. We compare our
predictions to available experimental data to assess the validity of the
assumptions underpinning our multilevel modelling.
field theory to describe the phase transitions of antiperovskite manganese
nitrides. We find that the inclusion of the localized spin contribution to the
entropy, evaluated through mean field theory, lowers the transition
temperatures. Furthermore, we show that the electronic entropy leads to first
order phase transitions in agreement with experiments whereas the localized
spin contribution adds second order character to the transition. We compare our
predictions to available experimental data to assess the validity of the
assumptions underpinning our multilevel modelling.
Date Issued
2016-12-29
Date Acceptance
2015-12-10
Citation
Physics Procedia, 2016, 75, pp.1332-1344
ISSN
1875-3892
Publisher
Elsevier: Creative Commons Attribution Non-Commercial No-Derivatives License
Start Page
1332
End Page
1344
Journal / Book Title
Physics Procedia
Volume
75
Copyright Statement
(c) 2015 The Authors. Published by Elsevier B.V.
Identifier
http://arxiv.org/abs/1512.03287v1
Subjects
Materials science
Notes
PDFLaTeX, 10 pages, 4 figures, 2 tables, accepted for publication in Physics Procedia as ICM 2015 Conference Proceeding
Publication Status
Published