Monte carlo simulation of pressure-induced phase transitions in spin-crossover materials

被引：108
|
作者：
Konishi, Yusuke [1 ]
Tokoro, Hiroko [1 ,2 ]
Nishino, Masamichi [3 ,4 ]
Miyashita, Seiji [1 ,4 ]
机构：
[1] Univ Tokyo, Dept Phys, Bunkyo Ku, Tokyo 1138656, Japan
[2] JST, PRESTO, Kawaguchi, Saitama 3320012, Japan
[3] Computat Mat Sci Ctr, Natl Inst Mat Sci, Tsukuba, Ibaraki 3050047, Japan
[4] JST, CREST, Kawaguchi, Saitama 3320012, Japan
来源：
PHYSICAL REVIEW LETTERS | 2008年 / 100卷 / 06期
关键词：
D O I：
10.1103/PhysRevLett.100.067206
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
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.
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页数：4
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