| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Effects of N on Electronic and Mechanical Properties of H-Type SiC |
| LIU Yun-Fang1, CHENG Lai-Fei1,2, ZENG Qing-Feng1,2**, ZHANG Li-Tong1 |
1Science and Technology on Thermostructural Composite Materials Laboratory, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi'an 710072
2International Center for Materials Discovery, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi'an 710072
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| Cite this article: |
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LIU Yun-Fang, CHENG Lai-Fei, ZENG Qing-Feng et al 2015 Chin. Phys. Lett. 32 087103 |
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Abstract Structural, electronic and mechanical properties of the nH-SiC (n=2, 4, 6, 8 and 10) polytypes are calculated by using the first-principles calculations based on the density-functional theory approach. The optimized lattice parameters of nH-SiC are in good agreement with the experimental data. The mechanical properties, including elastic constants, bulk modulus, Young's modulus, shear modulus and Poisson's ratio, are calculated. The analysis of elastic properties indicates that the effects of n on the mechanical properties of the five nH-SiC structures have no difference. The indirect band gap relationship for the five polytypes is Ebg2H>Ebg4H>Ebg6H>Ebg10H>Ebg8H.
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Received: 06 May 2015
Published: 02 September 2015
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| PACS: |
71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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62.20.D-
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(Elasticity)
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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