Electronic structure of CenMmIn2m+3n, where n = 1, 2; m = 0, 1;M = Co, Rh or Ir: experiment and calculations
Electronic structure of CenMmIn2m+3n, where n = 1, 2; m = 0, 1;M = Co, Rh or Ir: experiment and calculations
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CenMmIn2m 3n 的电子结构，其中n = 1, 2；
DOI：
10.1088/0953-8984/20/11/115202
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发表时间：
2008
期刊：
影响因子：
--
通讯作者：
J. Deniszczyk
中科院分区：
文献类型：
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作者：
M. Gamża;A. Ślebarski;J. Deniszczyk
本文详细研究了Ce金属间化合物CenMmIn 2 m +3 n（M = Co，Rh，Ir; n = 1，2和m = 0，1）系列和LaIn 3化合物的电子结构.这些重费米子（HF）材料的基态可以在反铁磁（AF）和超导（SC）之间进行调谐，其中压力或掺杂作为调谐参数。执行的X射线光电子能谱（XPS）测量的Ce 3d核心水平，以及对价带状态，我们分析的依赖关系的Ce 4f带的字符和物理性质上的过渡金属原子M的种类和在调查的化合物家族中的MIn 2层干预的CeIn 3层的数量。我们绘制了平行的XPS价带谱和从头计算的基础上的全电位线性缀加平面波（FP-LAPW）方法的能带结构计算。我们分析了整个材料家族中价带态的变化。我们比较了Ce原子的实验磁矩与理论计算的交换关联势在不同的近似。最后，我们已经表明，Ce 4f电子参与成键形成的所有研究的化合物。我们的研究表明，所观察到的4f带原位杂化能量的变化是由于插入CeIn 3结构的过渡金属原子驱动的电荷密度分布的重建。
We present a detailed study of the electronic structure of the CenMmIn2m+3n (M = Co, Rh, Ir; n = 1, 2 and m = 0, 1) series of Ce intermetallic compounds and of the reference LaIn3 compound. The ground state of these heavy-fermion (HF) materials can be tuned between antiferromagnetic (AF) and superconducting (SC), with pressure or doping as the tuning parameter. Performing the x-ray photoelectron spectroscopy (XPS) measurements on the Ce 3d core levels as well as on the valence band states we analyse the dependence of both the Ce 4f band character and physical properties on the kind of transition metal atom M and on the number of CeIn3 layers intervened by the MIn2 layers in the investigated family of compounds. We draw a parallel between the XPS valence band spectra and ab initio band structure calculations based on the full-potential linearized augmented plane-wave (FP-LAPW) method. We analyse changes in valence band states within the whole family of materials. We compare the experimental magnetic moments on Ce atoms with the theoretical ones calculated within different approximations for exchange–correlation potential. Finally, we have shown that the Ce 4f electrons participate in bonding formation for all investigated compounds. Our study indicates that the observed changes in the 4f band on-site hybridization energy result from the reconstruction of the charge density distribution driven by transition metal atoms inserted into the CeIn3 structure.