The structural, elastic and electronic properties ofA2C2(A=Li,Na,K,RbandCs): First-principles calculations

Chun-Lin Tang, Guang-Lin Sun and Yan-Ling Li ()
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Chun-Lin Tang: School of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou, 221116, P. R. China
Guang-Lin Sun: School of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou, 221116, P. R. China
Yan-Ling Li: School of Physics and Electronic Engineering, Jiangsu Normal University, Xuzhou, 221116, P. R. China

International Journal of Modern Physics C (IJMPC), 2015, vol. 26, issue 01, 1-9

Abstract: The structural, elastic and electronic properties ofA2C2(A =Li,Na,K,RbandCs) at zero temperature were investigated by first-principles total energy calculations. The optimized equilibrium structural parameters agree well with available experimental values. Elastic constants, bulk modulus, Young's modulus and Poissons ratio were given. All the structures studied are stable mechanically and all stableA2C2studied has strong compressibility, which originates from weak Coulomb repulsion between metal atoms and carbon atoms. The electronic structure calculations show that binary alkali metal carbides studied here are insulators.

Keywords: Alkali-metal carbide; elastic constant; electronic property; density functional theory; 61.50.-f; 62.20.-x; 71.15.Mb; 71.20.-b; 77.74.Bw; 78.20.Ga (search for similar items in EconPapers)
Date: 2015
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DOI: 10.1142/S0129183115500035

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