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Equation of state and electronic properties of Cr2GeC via first-principles

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Abstract

The systematical trends of the equation of state and electronic properties of Cr2GeC, (Cr0.5V0.5)2GeC and V2GeC have been extensively studied using ab initio pseudopotential density functional theory. A stiffer c-axis within the three nanolaminates has been observed and confirmed by the electronic structure investigations. The regular variations of B/C 44, σ, C 44, G, Y, C 11, C 12 have been revealed unambiguously for the first time with the three exceptions of C 33, C 13, and B only. The bonding nature, Poisson’s ratio, and brittleness-ductility relationships are also studied systematically.

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Correspondence to Ze-Jin Yang.

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Yang, ZJ., Li, J., Linghu, RF. et al. Equation of state and electronic properties of Cr2GeC via first-principles. Eur. Phys. J. B 86, 208 (2013). https://doi.org/10.1140/epjb/e2013-31036-2

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