Ce磷族化合物和γ-Ce的相关电子结构和化学键
Correlated electronic structure and chemical bonding of Ce pnictides and gamma-Ce
摘要：
本文采用LDA/GGA+DMFT（局域密度近似/广义梯度近似+动力学平均场论）方法计算了铈磷族化合物（CeN，CeP，CeAs，CeSb，CeBi）和γ-Ce的光谱性质和晶格参数。在DMFT中产生的有效杂质模型的求解，使用自旋极化T矩阵涨落交换（SPTF）求解器的CeN化合物，和Hubbard I（HI）求解器的CeP，CeAs，CeSb，和CeBi。对于所有的化合物，计算的光谱性质是在合理的协议与测量的光电子能谱在高结合能。在低结合能的HI近似不设法捕捉近藤样峰观察到的几个铈磷族化合物。尽管如此，计算的晶格常数与现有的实验数据吻合得很好，表明这样的峰并不起主要作用的成键性能。此外，HI计算相比，一个更简单的处理的Ce 4f电子的LDA/GGA为CeP，CeAs，CeSb，和CeBi的核心一样，这两种方法被发现给类似的结果。
英文摘要：
We present calculated spectral properties and lattice parameters for cerium pnictides (CeN, CeP, CeAs, CeSb, CeBi) and gamma-Ce, within the LDA/GGA+DMFT (local density approximation/generalized gradient approximation + dynamical mean field theory) approach. The effective impurity model arising in the DMFT is solved by using the spin-polarized T-matrix fluctuation-exchange (SPTF) solver for CeN compound, and the Hubbard I (HI) solver for CeP, CeAs, CeSb, and CeBi. For all the addressed compounds the calculated spectral properties are in reasonable agreement with measured photoelectron spectra at high binding energies. At low binding energies the HI approximation does not manage to capture the Kondo-like peak observed for several of the Ce-pnictides. Nevertheless, the calculated lattice constants are in a good agreement with available experimental data, showing that the such a peak does not play a major role on the bonding properties. Furthermore, the HI calculations are compared to a simpler treatment of the Ce 4f electron as core-like in LDA/GGA for CeP, CeAs, CeSb, and CeBi, and the two approaches are found to give similar results.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
