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Structural and elastic properties of AlB2 compound via first-principles calculations

✍ Scribed by Ke Liu; Xiao-Lin Zhou; Xiang-Rong Chen; Wen-Jun Zhu

Publisher: Elsevier Science
Year: 2007
Tongue: English
Weight: 265 KB
Volume: 388
Category: Article
ISSN: 0921-4526
DOI: 10.1016/j.physb.2006.05.428

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✦ Synopsis

The equilibrium lattice constants, five independent elastic constants and Debye temperature of HCP structure AlB 2 are investigated by using a first-principles plane wave method with the relativistic analytic pseudopotential of Hartwigsen, Goedecker and Hutter scheme in the frame of density functional theory. The equilibrium lattice constants obtained are in good agreement with the available experimental data and other theoretical results. No theoretical or experimental data for our calculated elastic constants and Debye temperature are yet available for our comparison.

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