Theoretical Hardness of Wurtzite-Structured Semiconductors
Theoretical Hardness of Wurtzite-Structured Semiconductors
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DOI：
10.1088/0256-307x/25/6/064
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发表时间：
2008-06
影响因子：
3.5
通讯作者：
Guo Xiao-ju;Xu Bo;Liu Zhongyuan;Yu Dong-li;He Ju-long;Guo Li-Cong
中科院分区：
文献类型：
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作者：
Guo Xiao-ju;Xu Bo;Liu Zhongyuan;Yu Dong-li;He Ju-long;Guo Li-Cong
基于显微硬度模型计算了11种纤锌矿结构半导体的维氏硬度。所有参数均由第一性原理计算得到。纤锌矿结构晶体中有两种化学键。选择两种化学键的重叠居群作为纤锌矿结构的Pc。计算得到的纤锌矿结构半导体的键离子度值与电介质定义的离子度值符合得很好。当纤锌矿结构晶体的硬度高于20GPa时，我们计算的维氏硬度精度在10%以内。因此，新型纤锌矿结构晶体的硬度可以通过第一性原理计算来估计。
Vickers hardness calculations of eleven wurtzite-structured semiconductors are performed based on the microscopic hardness model. All the parameters are obtained from first-principles calculations. There are two types of chemical bonds in wurtzite-structured crystals. The overlap populations of the two types of chemical bonds in lonsdaleite are chosen as Pc for wurtzite structure. The calculated bond ionicity values of the wurtzite-structured semiconductors are in good agreement with the ionicities from the dielectric definition. When the hardness of wurtzite-structured crystal is higher than 20GPa, our calculated Vickers hardness is within 10% accuracy. Therefore, the hardness of novel wurtzite-structured crystal could be estimated from first-principles calculations.