A First Principle Study of Antifluorite Be2X (X = C, Si) Polymorph
H.-Y. Yana, Q. Weib Changc and P. Guod
aDepartment of Chemistry and Chemical Engineering, Baoji University of Arts and Sciences, Baoji, 721013, P.R. China
bSchool of Science, Xidian University, Xi'an 710071, P.R. China
cNonlinear Research Institute, Baoji University of Arts and Sciences, Baoji, 721016, P.R. China
dDepartment of Physics, Northwest University, Xi'an 710069, P.R. China
Received: September 9, 2010; in final form: December 20, 2010
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The crystal structure, electronic, and mechanical properties of antifluorite Be2X (X = C, Si) are calculated using the first-principles method based on density functional theory. Our calculated lattice parameters at equilibrium volume are in good agreement with the experimental data and other theoretical calculations. In order to obtain further information, the mechanical properties including bulk modulus, shear modulus, Young's modulus, and Poisson's ratio are deduced from calculated elastic constants. Meanwhile, the sound velocity and Debye temperature are also predicted. The bonding nature in Be2X (X = C, Si) is a complex mixture of covalent and ionic characters.
DOI: 10.12693/APhysPolA.119.442
PACS numbers: 71.15.Mb, 71.20.Nr, 78.20.Ci