关于钋的位相
On the phases of Polonium
摘要：
用密度泛函理论研究了金属钋主相的热力学性质。特殊性质的固-相变的$α$ $β$宝强调：它会导致降低对称性，从立方到菱面体，随着温度的升高。这被解释为相对论和熵效应之间微妙平衡的结果。与现有的实验数据的总体协议是非常好的国家的最先进的标准。Po的声子呈现Kohn异常，并且表明自旋-轨道相互作用的效果与正常金属中的效果相反：由于费米表面的非球形性质，自旋-轨道效应减少了嵌套并硬化了大多数声子频率。
英文摘要：
The thermodynamical properties of the main phases of metallic polonium are examined using Density Functional Theory. The exceptional nature of the solid-solid phase transition of $α$ to $β$ Po is underlined: it induces a lowering in symmetry, from cubic to rhombohedral, with increasing temperature. This is explained as the result of a delicate balance between relativistic and entropic effects. Overall agreement with existing experimental data is very good by state-of-the-art standards. The phonons of Po present Kohn anomalies, and it is shown that the effect of spin-orbit interactions is the inverse of that in normal metals: due to the non-spherical nature of the Fermi Surface, spin-orbit effects reduce nesting and harden most phonon frequencies.
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