First-principles investigation on the electronic property and bonding configuration of NbC (111)/NbN (111) interface
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- 作者：Jian Yang ; Jihua Huang ; jhhuang62@sina.com" class="auth_mail" title="E-mail the corresponding author ; Dongyu Fan ; Shuhai Chen
- 关键词：First-principles ; Interface ; Interfacial stability ; Charge distribution ; Bonding characteristic
- 刊名：Journal of Alloys and Compounds
- 出版年：2016
- 出版时间：25 December 2016
- 年：2016
- 卷：689
- 期：Complete
- 页码：874-884
- 全文大小：3778 K
文摘
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Thirty-six possible models for NbC (111)/NbN (111) interface were established.
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Termination structure and stacking sequence both influence the interfacial stability.
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Atomic structure and electronic transition across the interfaces are smooth.
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Chemical bond between Nb/C and Nb/N in interfaces shows both covalency and ionicity.
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Ionicity for Nb/N bonding is stronger than that for Nb/C bonding.