THE ENERGY AND ELASTIC DIPOLE TENSOR OF DEFECTS IN IONIC-CRYSTALS CALCULATED BY THE SUPERCELL METHOD
THE ENERGY AND ELASTIC DIPOLE TENSOR OF DEFECTS IN IONIC-CRYSTALS CALCULATED BY THE SUPERCELL METHOD
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DOI：
10.1088/0022-3719/18/5/005
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发表时间：
1985-01-01
期刊：
影响因子：
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通讯作者：
GILLAN, MJ
中科院分区：
文献类型：
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作者：
LESLIE, M;GILLAN, MJ
离子晶体中点缺陷的能量、弹性偶极张量和熵通常采用Mott-Littleton方法计算，该方法处理无限晶体中的单个缺陷。作者认为，在周期性重复几何中进行计算可能有优势，特别是对偶极张量和熵。他们研究了这种“超级单体”方法如何用于能量和偶极张量，并注意到带电缺陷的重复单元携带净电荷的问题，因此库仑能量是发散的。他们在许多带电和不带电的缺陷上测试了超级单体方法，并表明能量和偶极张量的结果与传统方法得到的结果非常一致。
The energy, the elastic dipole tensor and the entropy of point defects in ionic crystals are usually calculated by the Mott-Littleton approach, which treats a single defect in an infinite crystal. The authors suggest that there may be advantages, particularly for the dipole tensor and the entropy, in performing the calculations in periodically repeating geometry. They examine how this' supercell'method can be used for the energy and the dipole tensor, paying attention to the problem that for charged defects the repeating unit carries a net charge, so that the Coulomb energy is divergent. They test the supercell method on a number of both charged and uncharged defects, and show that the results for the energy and dipole tensor are in close agreement with those obtained by the conventional approach.