The Studies of ScB₂ (0001) Surfaces from the First-Principles

Abstract:

We conduct first-principles total-energy density functional calculations to study the ScB₂ (0001) surfaces. The optimized surface structures and electronic properties are obtained. The results show that Sc-terminated surface is thermodynamically more favorable in most of range. The relaxations indicate that it is mainly localized within top three layers and it is less relaxation for Sc-terminated surface. The surface induced features in DOS disappear slowly for the B-terminated surface but vanish rapidly for the Sc-terminated surface. For the Sc-terminated surface, it shows strong metallic property. Simultaneously, both termination surfaces are found charge accumulation relative to the idea surface. Sc-B bonds are strengthened result in the outermost interface spacing are all contracted.

• Periodical: Advanced Materials Research (Volumes 989-994)
• Pages: 688-693
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.989-994.688
• Online since: July 2014
• Authors: Hui Zhao*, Qian Han
• Keywords: Density Functional Theory (DFT), ScB₂ (0001) Surfaces, Stability

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