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Physica B Condensed Matter
Article . 2024 . Peer-reviewed
License: Elsevier TDM
Data sources: Crossref
https://doi.org/10.2139/ssrn.4...
Article . 2023 . Peer-reviewed
Data sources: Crossref
https://dx.doi.org/10.48550/ar...
Article . 2023
License: arXiv Non-Exclusive Distribution
Data sources: Datacite
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Spin Crossover Transition Driven by Pressure: Barocaloric Applications

Authors: Mario Reis; Yongqiang Cheng; Antonio M. dos Santos;

Spin Crossover Transition Driven by Pressure: Barocaloric Applications

Abstract

This article describes a mean-field theoretical model for Spin-Crossover (SCO) materials and explores its implications. It is based on a simple Hamiltonian that yields the high spin molar fraction as a function of temperature and pressure, as well as a temperature-pressure phase diagram for the SCO transition. In order to test the model, we apply it to the giant Barocaloric Effect (BCE) of the SCO material [FeL$_2$][BF$_4$]$_2$ and comprehensively analyse its behavior. We found that optical phonons are responsible for 92\% of the total barocaloric entropy change. DFT calculations show that these optical phonons are mainly assigned to the low frequencies modes of vibration ($<400$ cm$^{-1}$), being associated to the Fe coordination.

6 figures

Keywords

Condensed Matter - Materials Science, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
5
Top 10%
Average
Top 10%
Green