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

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gB3N4的可靠存在。

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.