Microscopic modeling of a spin crossover transition

Harald Olaf Jeschke, L. Andrea Salguero, Badiur Rahaman, Christian Buchsbaum, Volodymyr Pashchenko, Martin U. Schmidt, Tanusri Saha-Dasgupta, Roser Valentí

Research output: Contribution to journalArticle

20 Citations (Scopus)

Abstract

In spin crossover materials, an abrupt phase transition between a low-spin state and a high-spin (HS) state can be driven by temperature, pressure or by light irradiation. Of special relevance are Fe(II) based coordination polymers where, in contrast to molecular systems, the phase transition between a spin S = 0 and 2 state shows a pronounced hysteresis which is desirable for technical applications. A satisfactory microscopic explanation of this large cooperative phenomenon has been sought for a long time. The lack of x-ray data has been one of the reasons for the absence of microscopic studies. In this work, we present an efficient route to prepare reliable model structures and within an ab initio density functional theory analysis and effective model considerations we show that in polymeric spin crossover compounds magnetic exchange between HS Fe(II) centers is as important as elastic couplings for understanding the phase transition. We discuss the relevance of these interactions for the cooperative behavior in these materials.

Original languageEnglish
Article number448
JournalNew Journal of Physics
Volume9
DOIs
Publication statusPublished - Dec 20 2007
Externally publishedYes

Fingerprint

crossovers
coordination polymers
hysteresis
routes
density functional theory
irradiation
x rays
interactions
temperature

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Jeschke, H. O., Salguero, L. A., Rahaman, B., Buchsbaum, C., Pashchenko, V., Schmidt, M. U., ... Valentí, R. (2007). Microscopic modeling of a spin crossover transition. New Journal of Physics, 9, [448]. https://doi.org/10.1088/1367-2630/9/12/448

Microscopic modeling of a spin crossover transition. / Jeschke, Harald Olaf; Salguero, L. Andrea; Rahaman, Badiur; Buchsbaum, Christian; Pashchenko, Volodymyr; Schmidt, Martin U.; Saha-Dasgupta, Tanusri; Valentí, Roser.

In: New Journal of Physics, Vol. 9, 448, 20.12.2007.

Research output: Contribution to journalArticle

Jeschke, HO, Salguero, LA, Rahaman, B, Buchsbaum, C, Pashchenko, V, Schmidt, MU, Saha-Dasgupta, T & Valentí, R 2007, 'Microscopic modeling of a spin crossover transition', New Journal of Physics, vol. 9, 448. https://doi.org/10.1088/1367-2630/9/12/448
Jeschke HO, Salguero LA, Rahaman B, Buchsbaum C, Pashchenko V, Schmidt MU et al. Microscopic modeling of a spin crossover transition. New Journal of Physics. 2007 Dec 20;9. 448. https://doi.org/10.1088/1367-2630/9/12/448
Jeschke, Harald Olaf ; Salguero, L. Andrea ; Rahaman, Badiur ; Buchsbaum, Christian ; Pashchenko, Volodymyr ; Schmidt, Martin U. ; Saha-Dasgupta, Tanusri ; Valentí, Roser. / Microscopic modeling of a spin crossover transition. In: New Journal of Physics. 2007 ; Vol. 9.
@article{c0f7c269884344c7a976ea6bbd0a47a6,
title = "Microscopic modeling of a spin crossover transition",
abstract = "In spin crossover materials, an abrupt phase transition between a low-spin state and a high-spin (HS) state can be driven by temperature, pressure or by light irradiation. Of special relevance are Fe(II) based coordination polymers where, in contrast to molecular systems, the phase transition between a spin S = 0 and 2 state shows a pronounced hysteresis which is desirable for technical applications. A satisfactory microscopic explanation of this large cooperative phenomenon has been sought for a long time. The lack of x-ray data has been one of the reasons for the absence of microscopic studies. In this work, we present an efficient route to prepare reliable model structures and within an ab initio density functional theory analysis and effective model considerations we show that in polymeric spin crossover compounds magnetic exchange between HS Fe(II) centers is as important as elastic couplings for understanding the phase transition. We discuss the relevance of these interactions for the cooperative behavior in these materials.",
author = "Jeschke, {Harald Olaf} and Salguero, {L. Andrea} and Badiur Rahaman and Christian Buchsbaum and Volodymyr Pashchenko and Schmidt, {Martin U.} and Tanusri Saha-Dasgupta and Roser Valent{\'i}",
year = "2007",
month = "12",
day = "20",
doi = "10.1088/1367-2630/9/12/448",
language = "English",
volume = "9",
journal = "New Journal of Physics",
issn = "1367-2630",
publisher = "IOP Publishing Ltd.",

}

TY - JOUR

T1 - Microscopic modeling of a spin crossover transition

AU - Jeschke, Harald Olaf

AU - Salguero, L. Andrea

AU - Rahaman, Badiur

AU - Buchsbaum, Christian

AU - Pashchenko, Volodymyr

AU - Schmidt, Martin U.

AU - Saha-Dasgupta, Tanusri

AU - Valentí, Roser

PY - 2007/12/20

Y1 - 2007/12/20

N2 - In spin crossover materials, an abrupt phase transition between a low-spin state and a high-spin (HS) state can be driven by temperature, pressure or by light irradiation. Of special relevance are Fe(II) based coordination polymers where, in contrast to molecular systems, the phase transition between a spin S = 0 and 2 state shows a pronounced hysteresis which is desirable for technical applications. A satisfactory microscopic explanation of this large cooperative phenomenon has been sought for a long time. The lack of x-ray data has been one of the reasons for the absence of microscopic studies. In this work, we present an efficient route to prepare reliable model structures and within an ab initio density functional theory analysis and effective model considerations we show that in polymeric spin crossover compounds magnetic exchange between HS Fe(II) centers is as important as elastic couplings for understanding the phase transition. We discuss the relevance of these interactions for the cooperative behavior in these materials.

AB - In spin crossover materials, an abrupt phase transition between a low-spin state and a high-spin (HS) state can be driven by temperature, pressure or by light irradiation. Of special relevance are Fe(II) based coordination polymers where, in contrast to molecular systems, the phase transition between a spin S = 0 and 2 state shows a pronounced hysteresis which is desirable for technical applications. A satisfactory microscopic explanation of this large cooperative phenomenon has been sought for a long time. The lack of x-ray data has been one of the reasons for the absence of microscopic studies. In this work, we present an efficient route to prepare reliable model structures and within an ab initio density functional theory analysis and effective model considerations we show that in polymeric spin crossover compounds magnetic exchange between HS Fe(II) centers is as important as elastic couplings for understanding the phase transition. We discuss the relevance of these interactions for the cooperative behavior in these materials.

UR - http://www.scopus.com/inward/record.url?scp=37548998586&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=37548998586&partnerID=8YFLogxK

U2 - 10.1088/1367-2630/9/12/448

DO - 10.1088/1367-2630/9/12/448

M3 - Article

AN - SCOPUS:37548998586

VL - 9

JO - New Journal of Physics

JF - New Journal of Physics

SN - 1367-2630

M1 - 448

ER -