《Table 1 CrB2 (0001) surface relaxations change (Δij) convergence on termination and atom layers》

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《CrB_2(0001)表面特性和电子结构的第一性原理研究（英文）》

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After full relaxation of surface structure，surface electrons are redistributed to achieve a more stable structure（shown as Table 1）.Table 1shows the change of adjacent slabs distance in percent of the distance in the bulk for two different terminations.According to the result of relaxation，the fluctuation range of the interlayer spacing increases obviously and when the number of layers reaches 9 slabs，surface relaxation tends to converge.No matter how many layers and what kind of terminated form，the more outer atomic layers is，the more obvious the changes of the interlayer distances of both terminations are.