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Low-compressibility and hard material carbon nitride imide C2N2(NH): First principles calculations |
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| Authors: | Hai-Yan Yan Bao-bing Zheng |
| Institution: | a Department of Chemistry and Chemical Engineering, Baoji University of Arts and Sciences, Baoji 721013, PR China b School of Science, Xidian University, Xi'an 710071, PR China c Nonlinear Research Institute, Baoji University of Arts and Sciences, Baoji 721007, PR China d Department of Physics, Northwest University, Xi'an 710069, PR China |
| Abstract: | First principles calculations are performed to investigate the structural, mechanical, and electronic properties of C2N2(NH). Our calculated lattice parameters are in good agreement with the experimental data and previous theoretical values. Orthorhombic C2N2(NH) phase is found to be mechanically stable at an ambient pressure. Based on the calculated bulk modulus and shear modulus of polycrystalline aggregate, C2N2(NH) can be regarded as a potential candidate of ultra-incompressible and hard material. Furthermore, the elastic anisotropy and Debye temperatures are also discussed by investigating the elastic constants and moduli. Density of states and electronic localization function analysis show that the strong C-N covalent bond in CN4 tetrahedron is the main driving force for the high bulk and shear moduli as well as small Poisson's ratio of C2N2(NH). |
| Keywords: | First principles calculations Mechanical and electronic properties Elastic anisotropy Electronic localization function |
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