文章摘要
应变对石墨型B3N4几何与电子结构的影响
Effect of Strains on Geometrical and Electronic Structures in Graphitic B3N4
  
DOI:
中文关键词: 密度泛函理论  石墨型B3N4  稳定性  导体
英文关键词: density functional theory  graphitic B3N4  stability  conductor
基金项目:国家自然科学基金资助
作者单位
高本领 淮阴工学院数理学院江苏淮安223003南京大学物理学院江苏南京210093 
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中文摘要:
      通过密度泛函理论研究了非磁状态下应变对石墨型B3N4(g-B3N4)几何与电子结构的影响:结果发现g-B3N4结构具有较高的稳定性,是性能良好的导体,导电电荷主要是N中P电子贡献;随着材料由压缩到拉伸,材料的导电能力变弱,暗示了又一无金属元素导体材料g-B3N4的可靠存在.
英文摘要:
      The effect of strains on geometrical and electronic structures of graphitic B3N4( g- B3N4) under non- magnetic states is investigated by using density functional theory. The results show that the g- B3N4 possesses high stability and is a kind of excellent conductor. The pelectrons in Natoms play an important role in conductivity. The conductive capability decreases with g-B3N4 from compressing to stretching. This work indicates a reliable existence of g- B3N4 with free metal element.
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