Volume 107, Number 2, July 2014
|Number of page(s)||6|
|Section||Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties|
|Published online||16 July 2014|
Structural, electronic and mechanical properties of Imma-carbon
1 School of Physics and Optoelectronic Engineering, Xidian University - 710071 Xi'an, PRC
2 Department of Physics and Information Technology, Baoji University of Arts and Sciences - 721016 Baoji, PRC
3 College of Chemistry and Chemical Engineering, Baoji University of Arts and Sciences - 721013 Baoji, PRC
Received: 17 April 2014
Accepted: 29 June 2014
A theoretical investigation on mechanical and electronic properties of Imma-carbon was performed by employing first-principles calculations based on the density functional theory. The stability at ambient condition is approved by phonon dispersion and elastic constants calculations. The analysis of elastic anisotropy and hardness anisotropy shows that Imma-carbon is nearly mechanical isotropy. The large elastic constants and ideal strength indicate Imma-carbon is a potential superhard material. Ideal strength studies show that (010) plane is the easy cleavage plane for Imma-carbon, and the cleavage mechanism was discussed in detail. The calculated band structure is a direct band gap semiconductor with 2.97 eV gap at Γ-point.
PACS: 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections / 71.20.-b – Electron density of states and band structure of crystalline solids / 62.20.de – Elastic moduli
© EPLA, 2014
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