山西大学学报（自然科学版）2025，Vol.48Issue(6)：1171-1182,12.DOI:10.13451/j.sxu.ns.2024076
二维自旋转变模型中自旋转变温度的分子动力学模拟
Molecular Dynamics Simulation of the Spin Transition Temperature in a Two Dimensional Spin Transition Model
摘要
Abstract
In the spin-transition materials,the size of each molecule changes with the spin state,which cause lattice distortion.The in-termolecular interaction affected by the lattice distortion will lead to the synergistic behavior of spin states,in turn,cause the abrupt transition between the low spin state and the high spin state.Here we consider a two-dimensional spin-transition model incorporat-ing the intermolecular and the intramolecular interactions and investigate the effect of the intramolecular interaction parameters on the spin-transition temperature and the average occupation number based on the Nosé-Hoover molecular dynamics method.Numeri-cal results show that during the hysteresis the spin-transition temperature increases with the increase of the intramolecular coupling parameter and the energy detuning between the high spin state and the low spin state,yet decreases with the increase of the ratio of the degeneracies between the high spin state and the low spin state.The width of the hysteresis decreases with the increase of the in-tramolecular coupling parameter and the energy detuning,yet increase with the increase of the ratio of the degeneracies between the high spin state and the low spin state.There is a lower limit for the intramolecular coupling parameter and the energy detuning and an upper limit for the ratio of the degeneracies between the high spin state and the low spin state.when the hysteresis can exist.关键词
自旋转变/分子内相互作用/温滞效应/Nosé-Hoover方法Key words
spin transition/intramolecular interaction/temperature hysteresis effect/Nosé-Hoover method分类
物理学引用本文复制引用
白淑慧,焦虎军..二维自旋转变模型中自旋转变温度的分子动力学模拟[J].山西大学学报（自然科学版）,2025,48(6):1171-1182,12.基金项目
国家自然科学基金(11574186) （11574186）
