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The ground-state structure and physical properties of RuC: first-principles calculations |
Zhang Mei-Guang(张美光)a)†, Yan Hai-Yan(闫海燕)b), Zhang Gang-Tai(张刚台)a), and Wang Hui(王晖) c)‡ |
a Department of Physics and Information Technology, Baoji University of Arts and Sciences, Baoji 721016, China; b Shaanxi Key Laboratory for Phytochemistry, Department of Chemistry and Chemical Engineering, Baoji University of Arts and Sciences, Baoji 721013, China; c National Laboratory of Superhard Materials, Jilin University, Changchun 130012, China |
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Abstract We have extensively explored the ground-state structure of RuC using the particle swarm optimization algorithm for crystal structural prediction. A hexagonal R-3m structure has been proposed as the best candidate, which is energetically more favorable than the previously proposed zinc blend structure. The R-3m-RuC possesses alternative stacking of double hexagonal close-packed Ru atom layers and C atom layers, and it is dynamically stable evidenced by the calculation of phonon dispersion. The calculated large bulk modulus, shear modulus, and elastic constant C44 reveal that it is an ultra-incompressible and hard material. The evidence of strong covalent bonding of Ru--C, which plays an important role to form a hard material, is manifested by the partial densities of states analysis.
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Received: 19 October 2011
Revised: 21 March 2012
Accepted manuscript online:
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PACS:
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61.66.Fn
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(Inorganic compounds)
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61.50.Ah
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(Theory of crystal structure, crystal symmetry; calculations and modeling)
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62.20.de
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(Elastic moduli)
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Fund: Project supported by Baoji University of Arts and Sciences Key Research, China (Grant Nos. ZK1032, ZK11060, ZK11061 and ZK11146) and the Phytochemistry Key Laboratory of Shaanxi Province, China (Grant No. 11JS008). |
Corresponding Authors:
Zhang Mei-Guang, Wang Hui
E-mail: zhmgbj@126.com;huiwang@jlu.edu.cn
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Cite this article:
Zhang Mei-Guang(张美光), Yan Hai-Yan(闫海燕), Zhang Gang-Tai(张刚台), and Wang Hui(王晖) The ground-state structure and physical properties of RuC: first-principles calculations 2012 Chin. Phys. B 21 076103
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