Probing ion-ion and electron-ion correlations in liquid metals within the quantum hypernetted chain approximation

被引:37
作者
Anta, JA
Louis, AA
机构
[1] Univ Oxford, Phys & Theoret Chem Lab, Oxford OX1 3QZ, England
[2] Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England
关键词
D O I
10.1103/PhysRevB.61.11400
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We use the quantum hypernetted chain approximation to calculate the ion-ion and electron-ion correlations for liquid metallic Li, Be, Na, Mg, Al, K, Ca, and Ga. We discuss trends in electron-ion structure factors and radial distribution functions, and also calculate the free-atom and metallic-atom form factors, focusing on how bonding effects affect the interpretation of x-ray scattering experiments, especially measurements of the ion-ion structure factor in the liquid metallic phase.
引用
收藏
页码:11400 / 11410
页数:11
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