Effect of transition metal (M = Co, Ni, Cu) substitution on electronic structure and vacancy formation of Li3N

• Main Authors: Wu, Shunnian, Dong, Zhili, Wu, Ping, Boey, Freddy Yin Chiang
• Other Authors: School of Materials Science & Engineering
• Format: Article
• Language: English
• Published: 2013
• Subjects: DRNTU::Engineering::Materials::Metallic materials
• Online Access: https://hdl.handle.net/10356/96313; http://hdl.handle.net/10220/9479
• Institution: Nanyang Technological University

We carried out first principles calculations to investigate the effect of transition metal (M = Co, Ni, Cu) substitution on electronic structure and vacancy formation of Li3N in this study. Transition metals are shown to selectively substitute interplanar Li(1) atoms. Both Co and Ni substitution rem...