Influence of defects on theh−BNtoc−BNtransformation
Influence of defects on theh−BNtoc−BNtransformation
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DOI：
10.1103/physrevb.66.014112
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发表时间：
2002-07
影响因子：
3.7
通讯作者：
T. Mosuang;J. Lowther
中科院分区：
文献类型：
--
作者：
T. Mosuang;J. Lowther
立方氮化硼是由六方石墨相合成的，合成条件受到化学或固有缺陷的影响。使用简单缺陷 B、C、N 和 O 的从头算局域密度方法来研究电子对这种缺陷依赖性的贡献。c− BN 和 h− BN 中性带电缺陷结构之间的能量差异与缺陷形成能量有关。针对一些简单的化学缺陷在诱导 h− BN 向 c− BN 转变过程中的稳定性和作用提出了建议。
Cubic boron nitride is synthesized from a hexagonal graphitic phase, the synthesis conditions being affected by chemical or intrinsic defects. The electronic contribution to this defect dependence is investigated using an ab initio local-density approach for the simple defects B, C, N, and O. Energy differences between the c− BN and h− BN neutrally charged defect structures are related to defect formation energies. Suggestions are made regarding the stability of and role played by some simple chemical defects in inducing the h− BN to c− BN transformation.