A First Principle Study of Antifluorite Be_2X (X = C, Si) Polymorph

• Authors: H. Yan , Q. Wei , S. Chang , P. Guo
• Languages of publication: EN

Abstracts

EN

The crystal structure, electronic, and mechanical properties of antifluorite Be_2X (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 Be_2X (X = C, Si) is a complex mixture of covalent and ionic characters.

Keywords

EN

71.15.Mb; 71.20.Nr; 78.20.Ci

Discipline

• 78.20.Ci: Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity)
• 71.15.Mb: Density functional theory, local density approximation, gradient and other corrections
• 71.20.Nr: Semiconductor compounds

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2011
• Volume: 119
• Issue: 3
• Pages: 442-446

Dates

published

2011-03

received

2010-09-09

(unknown)

2010-12-20

Contributors

author

H. Yan

• Department of Chemistry and Chemical Engineering, Baoji University of Arts and Sciences, Baoji, 721013, P.R. China

author

Q. Wei

• School of Science, Xidian University, Xi'an 710071, P.R. China

author

S. Chang

• Nonlinear Research Institute, Baoji University of Arts and Sciences, Baoji, 721016, P.R. China

author

P. Guo

• Department of Physics, Northwest University, Xi'an 710069, P.R. China

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Identifiers

DOI

10.12693/APhysPolA.119.442