PbS的Heat Capacity：同位素效应
Heat Capacity of PbS: Isotope Effects
摘要：
近年来，高纯度稳定同位素的可用性使得研究晶体，特别是半导体的物理性质对其同位素组成的依赖性成为可能。在对单原子晶体如金刚石、硅和锗的比热（$C_p$、$C_v$）进行研究之后，对四面体双原子系统ZnO和GAN（纤锌矿结构）进行了类似的研究，其中阳离子的质量效应不同于阴离子的质量效应。在这篇文章中，我们提出了测量的半导体岩盐结构，即硫化铅。由于两种成分的原子质量相差很大（$M_{\rm Pb}$ = 207.21和（$M_{\rm S}$ =32.06 a.m.u.，对于天然同位素丰度），改变阳离子和阴离子质量的影响对于该正则半导体是非常不同的。我们比较测得的温度依赖性的$C_p \approx C_v$，和相应的衍生物相对于（$M_{\rm Pb}$和$M_{\rm S}$），与\textit{\textit{ab initio}}计算的基础上获得的晶格动力学从局域密度近似（LDA）的电子能带结构。理论和实验之间的定量偏差归因于用于电子能带结构计算的ABINIT程序中没有自旋-轨道相互作用。
英文摘要：
In recent years, the availability of highly pure stable isotopes has made possible the investigation of the dependence of the physical properties of crystals, in particular semiconductors, on their isotopic composition. Following the investigation of the specific heat ($C_p$, $C_v$) of monatomic crystals such as diamond, silicon, and germanium, similar investigations have been undertaken for the tetrahedral diatomic systems ZnO and GaN (wurtzite structure), for which the effect of the mass of the cation differs from that of the anion. In this article we present measurements for a semiconductor with rock salt structure, namely lead sulfide. Because of the large difference in the atomic mass of both constituents ($M_{\rm Pb}$= 207.21 and ($M_{\rm S}$=32.06 a.m.u., for the natural isotopic abundance) the effects of varying the cation and that of the anion mass are very different for this canonical semiconductor. We compare the measured temperature dependence of $C_p \approx C_v$, and the corresponding derivatives with respect to ($M_{\rm Pb}$ and $M_{\rm S}$), with \textit{\textit{ab initio}} calculations based on the lattice dynamics obtained from the local density approximation (LDA) electronic band structure. Quantitative deviations between theory and experiment are attributed to the absence of spin-orbit interaction in the ABINIT program used for the electronic band structure calculations.
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