关于 AlN(0001)/NbB2(0001)层间作用力稳定性的第一性原理研究 |
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引用本文: | 赵辉,韩茜.关于 AlN(0001)/NbB2(0001)层间作用力稳定性的第一性原理研究[J].鞍山师范学院学报,2015(4):16-20. |
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作者姓名: | 赵辉 韩茜 |
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作者单位: | 鞍山师范学院物理科学与技术学院,辽宁鞍山,114007 |
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摘 要: | AlN(0001)/NbB2(0001)层间相互作用力的稳定性由第一性原理的总能量密度泛函理论表征。其计算结果表明最稳定的NbB2(0001)的结构以B为终端原子层。本文把有着不同终端的AlN(0001)层和NbB2(0001)层连接在一起去构成所有的AlN(0001)/NbB2(0001)相互作用层模型,并且计算他们之间的层间相互作用能量来确定相对稳定的模型。得出的结论是在AlN(0001)/NbB2(0001)结构中由Al在B上层的层间相互作用形式是最稳定的结构。
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关 键 词: | 密度泛函理论 层间作用能 表面作用能 |
First-principle studies on the stability of AlN(0001)/NbB2(0001) interface |
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Abstract: | The stability behaviour of AlN(0001)/NbB2(0001) interface was calculated by first-principle to-tal-energy density functional theory.The calculation indicated that the stable NbB2(0001) surface is B termi-nated.We joined the AlN(0001) slab and the NbB2(0001) slab with different terminations together to con-struct all possible AlN(0001)/NbB2(0001) interface models,and calculated their interface energies to con-firm the relatively stable model.We concluded that the structure with Al is on top of B in the interface AlN (0001)/NbB2(0001) is the most stable configuration. |
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Keywords: | density functional theory interface energy surface energy |
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