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中文摘要：
在局域密度近似理论（LDA）和广义梯度近似理论（GGA）的基础上,用中性原子叠加的方法（ATSUP）,理论上对亚铜的卤化物（CuF除外,因为它不是闪锌矿结构）及某些硼化物进行计算,计算结果与实验符合得很好;其次,计算了其他具有闪锌矿结构的众多晶体的正电子体寿命,得到的结果与其他文献计算的结果符合得较好,文中以CuCl晶体为例,给出了正电子在其中的势能分布,概率密度分布与湮没率分布;最后,这些系统性的正电子体寿命结果被拟合成晶格常数的函数,拟合结果与其他一些文献的结果做了比较.
英文摘要：
Here,we calculated theoretically the positron bulk lifetime of cuprous halide （except CuI,which has not the blende structure） and some borides with the method of atomic superposition approximation （ATSUP） on the basis of the theory of local density approximation （ LDA ） and general gradient approximation （ GGA ）,the calculated results are in good agreement with the experiment. On the other hand,the positron lifetime of many other compounds which have blende structure are calcualted,and the results agree with the results published in literatur. Here we take the CuCl as an example,the pictures of the electron potential energy distribution,probability density of positron and positron annihilation rate are given. Finally the systematic results were fitted with curve as a function of lattice constants,and the fitted results are compared with the outcomes of other articles.
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Calculation of positron lifetime of single crystals of elements of the periodic table with the theor
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