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机构地区:[1]北京应用物理与计算数学研究所,北京100088
出 处:《中国核科技报告》2004年第1期85-93,共9页China Nuclear Science and Technology Report
摘 要:对含温有界自洽场平均原子结构中自由电子的判据做了修改,用分波法和Fermi-Dirac统计处理自由电子。在计算电子压强时考虑了共振态和交换、库仑关联对压强的影响。计算并与实验比较了Ni,Cu的零温电子压强。以Fe,Pb为算例,展示了平均原子模型的适用性。Criterion for determining free electrons in general SCF average atomic model is revised to describe the existence of the potential well in condensed matter, and, partial wave and Fermi-Dirac statistics is employed for dealing with the resonant electrons and free electrons, individually. The electron pressure is acquired by taking into account the contribution of the resonant states and that of exchange and Coulomb correlations among electrons. The electron pressures for Ni and Cu at zero-temperature are calculated and compared with experiments. Applicability of the model is shown via calculations of pressure for Fe and Pb at definite low temperature and some densities.
关 键 词:平均原子模型 电子压强 共振态 分波法 库仑关联
分 类 号:O562[理学—原子与分子物理]
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