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arXiv 0910.0158cond-mat.str-elcond-mat.supr-con
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关联系统中压力驱动的相变

Pressure-driven phase transitions in correlated systems

Yu-Zhong Zhang, Ingo Opahle, Harald O. Jeschke, Roser Valenti

摘要:

最近的实验测量的压力驱动的相变莫特绝缘体以及新的铁磷属元素化物超导体的动机,我们表明,第一性原理汽车Parrinello分子动力学计算是一个强大的方法来描述这种转变的微观起源。我们目前的结果(i)压力诱导绝缘体金属相变的原型莫特绝缘体TiOCl以及(ii)压力诱导的结构和磁性相变的家庭相关金属$A$ Fe $_2$作为$_2$($A$ =Ca,Sr,Ba)。我们的预测与现有的实验结果进行比较,产生了很好的协议。

英文摘要:

Motivated by recent experimental measurements on pressure-driven phase transitions in Mott-insulators as well as the new iron pnictide superconductors, we show that first principles Car-Parrinello molecular dynamics calculations are a powerful method to describe the microscopic origin of such transitions. We present results for (i) the pressure-induced insulator to metal phase transition in the prototypical Mott insulator TiOCl as well as (ii) the pressure-induced structural and magnetic phase transitions in the family of correlated metals $A$Fe$_2$As$_2$ ($A$=Ca,Sr,Ba). Comparison of our predictions with existing experimental results yields very good agreement.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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