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arXiv · 1104.0156

Intermediate-pressure phases of cerium studied by an LDA + Gutzwiller method

Ming-Feng Tian·Xiaoyu Deng·Zhong Fang·Xi Dai
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Abstract

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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Ming-Feng Tian, Xiaoyu Deng, Zhong Fang, Xi Dai. 2013-04-15. Intermediate-pressure phases of cerium studied by an LDA + Gutzwiller method. https://doi.org/10.1103/physrevb.84.205124

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