Abstract We present measurements of magnetic, transport and electronic properties obtained for polycrystalline CeNi2Al3 intermetallic compound. Magnetic susceptibility χ(T) was investigated in the range from 2 to 700 K, and its behavior is characteristic of a compound with unstable valence, varying between Ce3+ and Ce4+. In the temperature range down to 2 K there was no trace of magnetic order, no anomalies in the temperature dependence of the specific heat were found. The Sommerfeld coefficient extracted from the linear term of the heat capacity takes a value of γ = 21 mJ/(mol K2). The dependence of S(T) is linear up to about 25 K, which is symptomatic of a thermopower in the Fermi's liquid regime. The structure of satellites in the Ce(3d) electron spectrum obtained by the X-ray photoelectron spectroscopy (XPS) method indicates that the states of Ce(4f) are of mixed valence character. Analysis of Ce(3d) states based on Gunnarsson-Schonhammer theory shows that the energy of hybridization of Ce(4f) states with a conduction band is about 78 meV. For more detailed information about electronic states the fully relativistic band structure was calculated within the density functional theory (DFT) for the first time. Below Fermi's energy, the density of states is mainly formed by Ni(3d) states hybridized with Ce(4f) ones.

中文翻译：

---

CeNi2Al3 化合物的中间价及其证据：理论和实验方法

摘要 我们提供了多晶 CeNi2Al3 金属间化合物的磁性、传输和电子特性的测量结果。在 2 到 700 K 的范围内研究了磁化率 χ(T)，其行为是具有不稳定价态的化合物的特征，在 Ce3+ 和 Ce4+ 之间变化。在低至 2 K 的温度范围内，没有磁序的痕迹，也没有发现比热的温度依赖性异常。从热容的线性项中提取的 Sommerfeld 系数取值为 γ = 21 mJ/(mol K2)。S(T) 的相关性在高达约 25 K 时呈线性关系，这是费米液体状态中热电势的征兆。通过 X 射线光电子能谱 (XPS) 方法获得的 Ce(3d) 电子光谱中的卫星结构表明 Ce(4f) 的状态具有混合价特征。基于 Gunnarsson-Schonhammer 理论的 Ce(3d) 态分析表明，Ce(4f) 态与导带的杂化能量约为 78 meV。有关电子状态的更多详细信息，首次在密度泛函理论 (DFT) 中计算了完全相对论的能带结构。在费米能量以下，态密度主要由 Ni(3d) 态与 Ce(4f) 态杂化形成。有关电子状态的更多详细信息，首次在密度泛函理论 (DFT) 中计算了完全相对论的能带结构。在费米能量以下，态密度主要由 Ni(3d) 态与 Ce(4f) 态杂化形成。有关电子状态的更多详细信息，首次在密度泛函理论 (DFT) 中计算了完全相对论的能带结构。在费米能量以下，态密度主要由 Ni(3d) 态与 Ce(4f) 态杂化形成。