THEORETICAL X-RAY SCATTERING FACTORS BASED ON ENERGY-BAND STRUCTURE
THEORETICAL X-RAY SCATTERING FACTORS BASED ON ENERGY-BAND STRUCTURE
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DOI：
10.1103/physrev.153.743
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发表时间：
1967-01-01
期刊：
影响因子：
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通讯作者：
ARLINGHAUS, FJ
中科院分区：
文献类型：
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作者：
ARLINGHAUS, FJ
用扩展平面波方法计算了铜的3d和4s态以及铝的2 p态的能带。计算了铜和铝的晶体电荷密度，并用于寻找散射因子。对于铜，这些因素是在更好的协议与实验比从Hartree-Fock原子计算确定。这种改善是由于铜价电子电荷密度在固体中比在原子中更分散。计算的散射因子是敏感的起始晶体势，因为在固体中处理交换的困难。对于铝，通过执行能带计算，没有实现对Hartree-Fock散射因子的改善。
The energy bands for the 3 d and 4 s states of copper and the 2 p states of aluminum are calculated by the augmented-plane-wave method. The crystal charge density is calculated for copper and aluminum and is used to find the scattering factors. For copper these factors are in better agreement with experiment than are those determined from Hartree-Fock atomic calculations. This improvement is shown to be due to the fact that the copper valence-electron charge density is more spread out in the solid than in the atom. The calculated scattering factors are sensitive to the starting crystal potential because of the difficulty of handling exchange in the solid. For aluminum, no improvement over Hartree-Fock scattering factors is realized by performing an energy-band calculation.