CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES |
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Structural transition, dielectric and bonding properties of BeCN2 |
Gou Hui-Yang(缑慧阳), Gao Fa-Ming(高发明)†, Zhang Jing-Wu(张静武), and Li Zhi-Ping(李志平) |
Department of Chemical Engineering, State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China |
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Abstract By means of first principle total energy calculations, this paper studies the structural transition, elastic, mechanical, dielectric and electronic properties of BeCN2. The calculations in total energy indicate that under ambient condition, the orthorhombic BeSiN2-type BeCN2 (space group Pna21) is a more favoured structure than the tetragonal chalcopyrite-type one (space group I-42d). The results of elastic properties reveal that BeCN2 in both orthorhombic and tetragonal structure has higher bulk and shear moduli and smaller Poisson's ratio. The calculated Vicker hardness of tetragonal phase is 36.8 GPa, indicating a hard material. The analyses of electronic structure and electron density difference demonstrate that these excellent mechanical properties are attributed to the stronger covalent-bonding of CN4 and BeN4 subunits in BeCN2 crystal. Also, the orthorhombic BeCN2 phase is found to be a transparent semiconductor material with the calculated direct band gap of about 5.56 eV, superior to the indirect band gap of diamond and c-BN. Moreover, it also calculates Born effective charges and dielectric constants of BeCN2. These results suggest that BeCN2 may have some useful applications as optoelectronic, optical window and wear resistant materials.
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Received: 21 May 2010
Revised: 27 July 2010
Accepted manuscript online:
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PACS:
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62.20.-x
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(Mechanical properties of solids)
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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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Fund: Project supported by the National Natural Science Foundation of China (Grant No. 50672080). |
Cite this article:
Gou Hui-Yang(缑慧阳), Gao Fa-Ming(高发明), Zhang Jing-Wu(张静武), and Li Zhi-Ping(李志平) Structural transition, dielectric and bonding properties of BeCN2 2011 Chin. Phys. B 20 016201
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