The alpha-gamma transition of cerium is entropy driven.
The alpha-gamma transition of cerium is entropy driven.
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DOI：
10.1103/physrevlett.96.066402
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发表时间：
2005-04
影响因子：
8.6
通讯作者：
B. Amadon;S. Biermann;Antoine Georges;F. Aryasetiawan
中科院分区：
文献类型：
--
作者：
B. Amadon;S. Biermann;Antoine Georges;F. Aryasetiawan
我们在实验数据和理论计算的基础上强调，在临界点以下的宽温度范围内，γ相的熵稳定是铈α - γ转变的主要驱动力。利用总能量作为局部密度和f轨道局部格林函数的泛函的公式，我们在基于多重线性松饼锡轨道（LMTO）方法的新实现中进行了动态平均场理论计算，该方法允许我们包括半核态。我们的结果与实验能量差和熵驱动跃迁的定性图像一致，同时也证实了准粒子近藤共振发展时α相稳定能量的出现。
We emphasize, on the basis of experimental data and theoretical calculations, that the entropic stabilization of the gamma phase is the main driving force of the alpha-gamma transition of cerium in a wide temperature range below the critical point. Using a formulation of the total energy as a functional of the local density and of the f-orbital local Green's functions, we perform dynamical mean-field theory calculations within a new implementation based on the multiple linear muffin tin orbital (LMTO) method, which allows us to include semicore states. Our results are consistent with the experimental energy differences and with the qualitative picture of an entropy-driven transition, while also confirming the appearance of a stabilization energy of the alpha phase as the quasiparticle Kondo resonance develops.