Effect of Carbon Doped in BN on Electronic Structures and Mechanical Properties

Abstract:

The structural properties and elastic constants of (B1-xCx)(N1-xCx) (x=0.0, 0.2, 0.4 and 0.6) are calculated by the ultra-soft pseudo-potentials within the generalized gradient approximation and local density approximation in frame of density functional theory with virtual crystal approximation. The elastic constants, the aggregate elastic modulus, poisson’s ratio, energy gap and hardness are computed too. The energy band structure, DOS, and Hellmann-Feynman stresses are also examined in details.

• Periodical: Advanced Materials Research (Volumes 652-654)
• Pages: 1410-1415
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.652-654.1410
• Online since: January 2013
• Authors: Jing Ao, Chun Mei Li, Zhi Qian Chen, Jin Wang
• Keywords: BN, Density Function Theory (DFT), Elasticity, Electronic Structure

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