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EnglishWe 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.
Ab-initio Based Analytical Evaluation of Entropy in Magnetocaloric Materials with First Order Phase Transitions / Piazzi, Marco; Zemen, Jan; Basso, Vittorio. - In: PHYSICS PROCEDIA. - ISSN 1875-3892. - 75(2015), pp. 1332-1344.
| Titolo: | Ab-initio Based Analytical Evaluation of Entropy in Magnetocaloric Materials with First Order Phase Transitions | |
| Autori: | ||
| Data di pubblicazione: | 2015 | |
| Abstract: | We combine spin polarised density functional theory and thermodynamic mean field theory to descri...be 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. | |
| Rivista: | PHYSICS PROCEDIA | |
| Digital Object Identifier (DOI): | http://dx.doi.org/10.1016/j.phpro.2015.12.149 | |
| Full-text (pubblici): | open | |
| Appare nelle tipologie: | 1.1 Articolo in rivista |
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http://hdl.handle.net/11696/54625
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