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Cluster evolution in molecular three-dimensional spin-crossover systems.

Physical Review B vol.96, 064115 (2017)

2017年8月24日(木)

Laurentiu Stoleriu, Masamichi Nishino, Seiji Miyashita, Alexandru Stancu, Andreas Hauser, and Cristian Enachescu ( https://doi.org/10.1103/PhysRevB.96.064115 )

Abstract

The nucleation and growth properties of domains of molecules of the same state in open boundary three-dimensional (3D) spin-crossover systems of various shapes are discussed within the framework of the mechanoelastic model. The molecules are situated on face-centered-cubic lattices and are linked by springs through which they interact. Monte Carlo simulations imply that clusters nucleate from corners in the case of systems having well-developed faces and from kinks in the case of spherical samples, in accordance with available experimental data. In addition, a method to characterize the cooperativity in these systems is proposed, which by scanning the fluctuations in the 3D samples can be related directly to powder x-ray-diffraction experiments.

その他特記事項

This work was supported by National Research Council (CNCS-UEFISCDI), Romania, Grant No. PN-II-RU-TE- 2014-4-0987, by the Swiss National Science Foundation (Grant No. 200020-125175) and by Grants-in-Aid for Scientific Research C (Grants No. 26400324 and No. 17K05508) and the Elements Strategy Initiative Center for Magnetic Materials under the outsourcing project of MEXT of Japan. The numerical calculations have been performed on the rAMONa computer cluster of Alexandru Ioan Cuza University and were partly supported by the supercomputer center of ISSP of Tokyo University.


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