铈原子α-γ相变的第一性原理热力学
Thermodynamics of the α-γ transition in Cerium from first principles
摘要：
采用密度泛函理论和动力学平均场论相结合的第一性原理计算，对Ce的α-γ跃迁进行了理论研究.首先，该计划允许在描述谱函数的改进。第二，我们能够明确地确定一个负曲率的内能与体积曲线。第三，我们计算-由于广泛的计算-，电子熵，并发现在过渡过程中与实验很好地吻合，但与重整化温度的化学函数的变化。
英文摘要：
We present a thermodynamical investigation of the alpha-gamma transition of Ce using first principles calculation based on the combination of Density Functional Theory with Dynamical Mean Field Theory. First, the scheme allows for an improvement in the description of spectral functions. Secondly, we are able to identify unambiguously a negative curvature in the internal energy versus volume curves. Thirdly, we compute - thanks to extensive calculations -, the electronic entropy and find thermodynamical functions variations during the transition in good agreement with experiment but with a renormalized temperature.
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