Eur. Phys. J. B (2013) 86: 208
https://doi.org/10.1140/epjb/e2013-31036-2

Regular Article

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

¹ School of Science, Zhejiang University of Technology, Hangzhou 310023, P.R. China
² College of Material and Chemical Engineering, Hainan Provincial Key Laboratory of Research on Utilization of Si-Zr-Ti Resources, Hainan University, Haikou 570228, P.R. China
³ School of Physics, Guizhou Normal College, Guiyang 550018, P.R. China
⁴ School of Physics, Guizhou Normal University, Guiyang 550001, P.R. China
⁵ Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, P.R. China

^a e-mail: yzjscu@163.com

Received: 13 November 2012
Received in final form: 9 March 2013
Published online: 7 May 2013

Abstract

The systematical trends of the equation of state and electronic properties of Cr₂GeC, (Cr_0.5V_0.5)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/C₄₄, σ, C₄₄, G, Y, C₁₁, C₁₂ have been revealed unambiguously for the first time with the three exceptions of C₃₃, C₁₃, and B only. The bonding nature, Poisson’s ratio, and brittleness-ductility relationships are also studied systematically.