Electronic structure and proton spin-lattice relaxation in PdH
Electronic structure and proton spin-lattice relaxation in PdH
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PdH 中的电子结构和质子自旋晶格弛豫
DOI：
10.1103/physrevb.17.3029
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发表时间：
1978
影响因子：
3.7
通讯作者：
A. Freeman
中科院分区：
文献类型：
--
作者：
M. Gupta;A. Freeman
我们报告了一个详细的增强平面波能带研究和波函数分析的化学计量的PdH表明，即使费米面的PdH是定性相似的银，简单的”质子模型”是无效的。相反，屏蔽的质子在PdH中被发现是大于在一个孤立的H原子，部分原因是形成的H-Pd键合带的底部下方的d-带复合物。这一结果与Switendick的早期计算定性一致，并得到了紫外光电子能谱实验的证实。的偏态密度（DOS）分析的能量范围内跨越的六个价带和导带揭示了Pd和H成分之间的键合机制的定量细节。在费米能下，尽管费米面几何形状相似，但发现高Pd d与H s DOS比<$10.3远高于银中的预期。场诱导的传导电子自旋密度在质子网站的费米能量的波函数进行评估。由超精细相互作用中的接触项引起的自旋-晶格弛豫速率的计算值与Wiley等人的实验值符合得很好。
We report a detailed augmented-plane-wave energy-band study and wave-function analysis of stoichiometric PdH which shows that, even though the Fermi surface of PdH is qualitatively similar to that of silver, the simple" proton model" is not valid. Instead, the screening of the proton in PdH is found to be larger than in an isolated H atom due, in part, to the formation of a H-Pd bonding band below the bottom of the d-band complex. This result, which is in qualitative agreement with Switendick's earlier calculation, is confirmed by ultraviolet photoemission experiments. A partial density-of-states (DOS) analysis in the energy range spanned by the six valence and conduction bands reveals the quantitative details of the bonding mechanism between the Pd and H constituents. At the Fermi energy, the high Pd d to H s DOS ratio∼ 10.3 is found to be far higher than expected in silver, despite the fact that the Fermi-surface geometry is similar. The field-induced conduction-electron spin density at the proton site is evaluated from the wave functions at the Fermi energy. The calculated value of the spin-lattice relaxation rate arising from the contact term in the hyperfine interaction is found to be in good agreement with the experimental value of Wiley et al.