journal article·2025Open access

Atomistic description of spin crossover under pressure and its giant barocaloric effect

Sergi Vela, Jordi Ribas-Arino, Steven P. Vallone, António M. dos Santos, Malcolm A. Halcrow, Karl G. Sandeman

Journal of Materials Chemistry C· Volume 13· Issue 38

Abstract

Computationally unveiling exceptional pressure-driven spin crossover and barocaloric behavior with a protocol for next-generation solid-state cooling materials.
Only a short abstract or summary was supplied by the source.
Source: crossref · Quality: short

Research context

OpenAlex topics: Magnetic and transport properties of perovskites and related materials · Magnetic Properties of Alloys · Inorganic Chemistry and Materials

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Institut de Química Avançada de Catalunya (IQAC-CSIC), Barcelona, Spain

Departament de Ciència de Materials i Química Física and IQTCUB, Universitat de Barcelona, Martí i Franquès 1, Barcelona, E-08028, Spain

Department of Physics, Brooklyn College of The City University of New York, 2900 Bedford Avenue, Brooklyn, NY 11210, USA

Physics Program, The Graduate Center, CUNY, 365 Fifth Avenue, NY 10016, USA

Neutron Sciences Directorate, Oak Ridge National Laboratory, Oak Ridge, TN 37831-6393, USA

School of Chemistry, University of Leeds, Woodhouse Lane, Leeds LS2 9JT, UK

Funding

City University of New York · Ministerio de Ciencia, Innovación y Universidades

References (46)

Show source-provided references
1. Gütlich · Chem. Soc. Rev. · 2000 · 29 · 41910.1039/b003504l ↗
2. Harding · Coord. Chem. Rev. · 2016 · 313 · 3810.1016/j.ccr.2016.01.006 ↗
3. Senthil Kumar · Coord. Chem. Rev. · 2017 · 346 · 17610.1016/j.ccr.2017.03.024 ↗
4. Aromí · Coord. Chem. Rev. · 2011 · 255 · 48510.1016/j.ccr.2010.10.038 ↗
5. Halcrow · Chem. Soc. Rev. · 2011 · 40 · 411910.1039/c1cs15046d ↗
6. Hogue · Chem. Soc. Rev. · 2018 · 47 · 730310.1039/C7CS00835J ↗
7. Bousseksou · Chem. Soc. Rev. · 2011 · 40 · 331310.1039/c1cs15042a ↗
8. Cambi · Ber. Dtsch. Chem. Ges. · 1931 · 64 · 259110.1002/cber.19310641002 ↗
9. Gütlich · Angew. Chem., Int. Ed. Engl. · 1994 · 33 · 202410.1002/anie.199420241 ↗
10. Zhang · Nature · 2014 · 509 · 34510.1038/nature13252 ↗
11. Chastanet · Chem. Squared · 2018 · 2 · 210.28954/2018.csq.07.001 ↗
12. Lefter · Magnetochemistry · 2016 · 2 · 1810.3390/magnetochemistry2010018 ↗
13. Molnár · Adv. Mater. · 2018 · 30 · 170386210.1002/adma.201703862 ↗
14. Shepherd · Nat. Commun. · 2013 · 4 · 260710.1038/ncomms3607 ↗
15. Resines-Urien · Chem. Sci. · 2019 · 10 · 661210.1039/C9SC02522G ↗
16. Muller · J. Am. Chem. Soc. · 2003 · 125 · 840510.1021/ja0349599 ↗
17. Sandeman · APL Mater. · 2016 · 4 · 11110210.1063/1.4967282 ↗
18. von Ranke · Phys. Rev. B · 2018 · 98 · 22440810.1103/PhysRevB.98.224408 ↗
19. Vallone · Adv. Mater. · 2019 · 31 · 180733410.1002/adma.201807334 ↗
20. Romanini · Adv. Mater. · 2021 · 33 · 200807610.1002/adma.202008076 ↗
21. Bondì · J. Mater. Chem. C · 2021 · 9 · 1425610.1039/D1TC03467G ↗
22. Seo · J. Am. Chem. Soc. · 2022 · 144 · 649310.1021/jacs.2c01315 ↗
23. Lünser · Nat. Commun. · 2024 · 15 · 617110.1038/s41467-024-50373-2 ↗
24. K. G.Sandeman and M. A.Halcrow , Barocaloric Effects in the Solid State: Materials and methods , IOP Publishing , 2023
25. Reis · Coord. Chem. Rev. · 2020 · 417 · 21335710.1016/j.ccr.2020.213357 ↗
26. Sandeman · Scr. Mater. · 2012 · 67 · 56610.1016/j.scriptamat.2012.02.045 ↗
27. Zverev · J. Appl. Phys. · 2010 · 107 · 04390710.1063/1.3309769 ↗
28. Holland · Chem. Commun. · 2001 · 57710.1039/b100995h ↗
29. Reis · Phys. B · 2024 · 677 · 41568910.1016/j.physb.2024.415689 ↗
30. Vela · Dalton Trans. · 2019 · 48 · 123710.1039/C8DT04394A ↗
31. Kulmaczewski · J. Mater. Chem. C · 2020 · 8 · 842010.1039/D0TC02174A ↗
32. Giannozzi · J. Phys.: Condens. Matter · 2017 · 29 · 465901
33. Perdew · Phys. Rev. Lett. · 1997 · 78 · 139610.1103/PhysRevLett.78.1396 ↗
34. Becke · J. Chem. Phys. · 2005 · 123 · 15410110.1063/1.2065267 ↗
35. Johnson · J. Chem. Phys. · 2006 · 124 · 17410410.1063/1.2190220 ↗
36. Johnson · J. Chem. Phys. · 2005 · 123 · 02410110.1063/1.1949201 ↗
37. Grimme · J. Comput. Chem. · 2011 · 32 · 145610.1002/jcc.21759 ↗
38. Vanderbilt · Phys. Rev. B: Condens. Matter Mater. Phys. · 1990 · 41 · 789210.1103/PhysRevB.41.7892 ↗
39. Dudarev · Phys. Rev. B: Condens. Matter Mater. Phys. · 1998 · 57 · 150510.1103/PhysRevB.57.1505 ↗
40. Liechtenstein · Phys. Rev. B: Condens. Matter Mater. Phys. · 1995 · 52 · R546710.1103/PhysRevB.52.R5467 ↗
41. Vela · Phys. Chem. Chem. Phys. · 2020 · 22 · 493810.1039/D0CP00162G ↗
42. Vela · Phys. Chem. Chem. Phys. · 2014 · 16 · 2701210.1039/C4CP03971H ↗
43. Bucko · Phys. Chem. Chem. Phys. · 2012 · 14 · 538910.1039/c2cp40111h ↗
44. McCusker · Inorg. Chem. · 1996 · 35 · 210010.1021/ic9507880 ↗
45. Molnár · Ann. Phys. · 2019 · 531 · 190007610.1002/andp.201900076 ↗
46. Vela · Phys. Chem. Chem. Phys. · 2015 · 17 · 1630610.1039/C5CP02502H ↗