18. Theoretical Descriptions of Spin-Transitions in Bulk Lattices

  1. Cristian Enachescu1,
  2. Masamichi Nishino2 and
  3. Seiji Miyashita3,4

Published Online: 18 JAN 2013

DOI: 10.1002/9781118519301.ch18

Spin-Crossover Materials: Properties and Applications

Spin-Crossover Materials: Properties and Applications

How to Cite

Enachescu, C., Nishino, M. and Miyashita, S. (2013) Theoretical Descriptions of Spin-Transitions in Bulk Lattices, in Spin-Crossover Materials: Properties and Applications (ed M. A. HALCROW), John Wiley & Sons Ltd, Oxford, UK. doi: 10.1002/9781118519301.ch18

Editor Information

  1. School of Chemistry, University of Leeds, UK

Author Information

  1. 1

    Department of Physics, Faculty of Physics, Alexandru Ioan Cuza University, Romania

  2. 2

    Computational Materials Science Centre, National Institute for Materials Science, Japan

  3. 3

    Department of Physics, Graduate School of Science, The University of Tokyo, Japan

  4. 4

    CREST, JST, Japan

Publication History

  1. Published Online: 18 JAN 2013
  2. Published Print: 15 FEB 2013

ISBN Information

Print ISBN: 9781119998679

Online ISBN: 9781118519301



  • bulk lattice;
  • elastic interaction models;
  • mechano-elastic model;
  • molecular dynamic (MD) approach;
  • Monte Carlo approach;
  • nanoparticles;
  • spin-crossover (SC) systems;
  • spin-transition


The first part of this chapter presents the main results obtained in the frame of elastic models for spin-crossover (SC) systems, solved by using either the Molecular Dynamic (MD) approach or the Monte Carlo Metropolis method. The second part is devoted to the mechanoelastic model applied both to the bulk and to nanoparticles. The section on the elastic models provides details on thermal expansion of volume and pressure-induced transitions and long-range interactions and nucleation features. Though different in method, both the molecular dynamics and Monte Carlo approaches and mechanoelastic approaches lead to similar conclusions and are able to describe accurately different aspects of spin-transition using simple and realistic assumptions. These models are suitable not only for study of SC systems but also for other systems in which local structural changes determine the modification of volume of bulk lattice, such as Jahn-Teller or martensitic systems.