Stability and Electronic Structures of Mg₂Pb (100), (110) and (111) Surfaces

Abstract:

The stability and electronic properties of Mg₂Pb (100), (110) and (111) surfaces were investigated by using the first-principles density functional theory (DFT) method. The calculated results showed that the orders of relaxation and surface energy are |∆d₁₅(111)| < |∆d₁₅(110)| < |∆d₁₅(100)| and E_surf(100) > E_surf(110) > E_surf(111), respectively, indicating that Mg₂Pb (111) surface is the most stable among these three low index surfaces. The Density of states (DOS) of Mg₂Pb surfaces are mainly dominated by Pb-6, Mg-3s, and 2p orbitals in the band ranging from-5 eV to Fermi level. It can be further obtained from results of the DOS and the charge density difference that Mg₂Pb (111) surface is more stable than Mg₂Pb (100) and (110) surfaces. The Mg₂Pb (111) surface is the thermodynamically most favorable over all of the range of.

• Periodical: Materials Science Forum (Volume 817)
• Pages: 690-697
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.817.690
• Online since: April 2015
• Authors: Yong Hua Duan*, Yong Sun, Ming Jun Peng
• Keywords: Electronic Structure, First-Principles, Mg₂Pb, Surface Energy

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