Valence-band hybridization and core level shifts in random Ag-Pd alloys
Valence-band hybridization and core level shifts in random Ag-Pd alloys
复制标题
DOI：
10.1103/physrevlett.87.176403
复制
发表时间：
2001-10-22
影响因子：
8.6
通讯作者：
Johansson, B
中科院分区：
文献类型：
--
作者：
Abrikosov, IA;Olovsson, W;Johansson, B
在考虑初态和终态效应的完全屏蔽图下，采用第一性原理计算了面心立方Ag-Pd合金中Ag和Pd的3d内核电子的束缚能位移.这些合金显示出显着的CLS，具有相同的符号为两个合金成分，在矛盾的预期从潜在的核心电子能量模型。我们发现，核心能级位移的主要贡献是由于原子内的电荷重新分配，这是有关的合金成分的价电子态之间的杂化。还有一个很大的贡献CLS从核心空穴弛豫能。
First-principles calculations of the core-level binding energy shifts (CLS) for 3d inner-core electrons of Ag and Pd in fcc Ag-Pd alloy were carried out within the complete screening picture, which includes both initial and final state effects. These alloys show remarkable CLS that have the same sign for both alloy components, in contradiction to what would be expected from the potential model for core electron energies. We show that the main contribution to the core-level shift is due to the intra-atomic charge redistribution, which is related to the hybridization between the valence electron states of the alloy components. There is also a large contribution to the CLS from the core-hole relaxation energy.