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本文简要介绍了我们开发的基于密度泛函理论和动力学平均场理论(DFT+DMFT)的全自洽的的计算程序,并运用该程序研究了面心立方金属铈的等结构相变.动力学平均场采用的是目前公认的最为准确和高效的连续时间蒙特卡罗方法作为杂质求解器.我们首先分别计算了γ和α相的电子态密度,该结果可以正确的描述两个相的电子结构特征.然后计算了不同温度下的相变前后的电子结构,从中可以得到电子结构在不同温度下的相变过程,与之前的实验结果一致.这一工作为以后进一步的金属铈的等结构相变研究打下了基础.
In this paper, we introduce a fully self-consistent calculation program based on density functional theory (DFT) and dynamic mean field theory (DFT + DMFT), and use this program to study the isocrystalline phase transformation of face centered cubic cerium. The average field uses the currently accepted most accurate and efficient continuous-time Monte Carlo method as the impurity solver.We first calculate the electronic density of states of the γ and α phases, respectively, which can correctly describe the electronic states of the two phases And then calculate the electronic structure before and after the phase transformation at different temperatures, from which you can get the phase transition process of the electronic structure at different temperatures, consistent with the previous experimental results for this work for further metal cerium and other structures Phase change study laid the foundation.