Monte Carlo Simulation of Pressure-Induced Phase Transitions in Spin-Crossover Materials

Yusuké Konishi, Hiroko Tokoro, Masamichi Nishino, and Seiji Miyashita

Phys. Rev. Lett. 100, 067206 – Published 15 February 2008

Abstract

Pressure-induced phase transitions of spin-crossover materials are studied in a microscopic model taking into account the elastic interaction among distortions of lattice due to the difference of the molecular sizes between the high-spin state and the low-spin state. We perform Monte Carlo simulations in the constant pressure ensemble and reproduce several important properties of the pressure effect in a unified way with a microscopic mechanism for the first time. The simulation newly reveals how the temperature dependence of the ordering process changes with the pressure.

Received 30 June 2007

DOI:https://doi.org/10.1103/PhysRevLett.100.067206

Authors & Affiliations

Yusuké Konishi

Department of Physics, The University of Tokyo, Hongo 7-3-1, Bunkyo-ku, Tokyo 113-8656, Japan

Hiroko Tokoro

Department of Physics, The University of Tokyo, Hongo 7-3-1, Bunkyo-ku, Tokyo 113-8656, Japan and PRESTO, JST, 4-1-8 Honcho Kawaguchi, Saitama 332-0012, Japan

Masamichi Nishino

Computational Materials Science Center, National Institute for Materials Science, Tsukuba 305-0047, Japan and CREST, JST, 4-1-8 Honcho Kawaguchi, Saitama 332-0012, Japan

Seiji Miyashita

Department of Physics, The University of Tokyo, Hongo 7-3-1, Bunkyo-ku, Tokyo 113-8656, Japan and CREST, JST, 4-1-8 Honcho Kawaguchi, Saitama 332-0012, Japan

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Issue

Vol. 100, Iss. 6 — 15 February 2008

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