Electronic structure and vacancy formation of Li3N

• Main Authors: Wu, Shunnian, Dong, Zhili, Boey, Freddy Yin Chiang, Wu, Ping
• Other Authors: School of Materials Science & Engineering
• Format: Article
• Language: English
• Published: 2011
• Subjects: DRNTU::Engineering::Materials::Energy materials
• Online Access: https://hdl.handle.net/10356/97178; http://hdl.handle.net/10220/6879
• Institution: Nanyang Technological University

The electronic structure and vacancy formation of Li3N were studied using first principles methods. We found Li3N exhibits strong ionic character with slight covalent bonding between N and Li. The Li vacancy formation energy decreases with an increase in nitrogen partial pressure, while the N vacanc...