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| 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 |
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| 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 |
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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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