用LDA + Gutzwiller方法研究铈的中压相
Intermediate-pressure phases of cerium studied by an LDA + Gutzwiller method
摘要：
采用局域密度近似（LDA）+ Gutzwiller方法对金属铈在中压区（5.0- 13.0 GPa）的热力学稳定相进行了详细的研究，该方法能适当地考虑金属铈中4个\textit{f}电子之间的强关联效应.计算结果表明，具有畸变体心四元结构的$α"$相在中压区是热力学稳定相，其它相包括$α'$相（$α$ -U结构）、$α$相（fcc结构）和bct相都是亚稳或不稳定相.我们的结果与最新的实验数据相当一致。
英文摘要：
The thermodynamic stable phase of cerium metal in the intermediate pressure regime (5.0--13.0 GPa) is studied in detail by the newly developed local-density approximation (LDA)+ Gutzwiller method, which can include the strong correlation effect among the 4\textit{f} electrons in cerium metal properly. Our numerical results show that the $α"$ phase, which has the distorted body-centered-tetragonal structure, is the thermodynamic stable phase in the intermediate pressure regime and all the other phases including the $α'$ phase ($α$-U structure), $α$ phase (fcc structure), and bct phases are either metastable or unstable. Our results are quite consistent with the most recent experimental data.
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