First-principle studies of properties of ternary layered M2PbC (M=Ti, Zr and Hf)

• Main Authors: Qian, Xukun, Wang, Ning, Li, Yuxiang, Zhou, Yuan, Wu, Huaxia, Li, Yibin, He, Xiaodong
• Other Authors: School of Materials Science & Engineering
• Format: Article
• Language: English
• Published: 2013
• Online Access: https://hdl.handle.net/10356/97016; http://hdl.handle.net/10220/13096
• Institution: Nanyang Technological University

This work investigates the structural, electronic, mechanical, and optical properties of nanolaminated M2PbC (M = Ti, Zr and Hf) compounds using the first-principles method based on the density functional theory. Geometrical optimization of the unit cell is in good agreement with the available exper...