Polymorphic phases of sp3-hybridized superhard CN

Journal of Chemical Physics

Volumn 137, Issue 18, 2012, Pages

  Wang, Xiaoli ^a,b  

^a LINYI UNIVERSITY   (China)

^b BEIJING COMPUTATIONAL SCIENCE RESEARCH CENTER   (China)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTALLINE PHASIS; CRYSTALLINE STRUCTURE; DENSITY-FUNCTIONAL THEORY CALCULATIONS; FORMATION ENTHALPY; PARTICLE SWARM OPTIMIZATION TECHNIQUE; POLYMORPHIC PHASIS; POLYMORPHIC STRUCTURE; SUPERHARD MATERIAL;

DENSITY FUNCTIONAL THEORY; STOICHIOMETRY;

CRYSTALLINE MATERIALS;

CYANOGEN; NITRILE;

ARTICLE; CHEMISTRY; QUANTUM THEORY;

NITRILES; QUANTUM THEORY;

EID: 84876490175     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4765324     Document Type: Article

References (39)

1. M. L. Cohen, Phys. Rev. B 32, 7988 (1985). 10.1103/PhysRevB.32.7988
2. A. Y. Liu and M. L. Cohen, Science 245, 840 (1989). 10.1126/science.245. 4920.841
3. A. Y. Liu and R. M. Wentzcovitch, Phys. Rev. B 50, 10362 (1994). 10.1103/PhysRevB.50.10362
4. M. L. Cohen, Nature (London) 338, 291 (1989). 10.1038/338291a0
5. E. G. Wang, Prog. Mater. Sci. 41, 241 (1997). 10.1016/S0079-6425(97) 00027-3
6. C. Niu, Y. Z. Lu, and C. M. Lieber, Science 261, 334 (1993). 10.1126/science.261.5119.334
7. Y. Li, H. Wang, Q. Li, Y. Ma, T. Cui, and Z. Guangtian, Inorg. Chem. 48, 9904 (2009). 10.1021/ic9014702
8. C. M. Sung and M. Sung, Mater. Chem. Phys. 43, 1 (1996). 10.1016/0254-0584(95)01607-V
9. D. M. Teter and M. J. Hemley, Science 271, 53 (1996). 10.1126/science.271.5245.53
10. M. Côté and M. L. Cohen, Phys. Rev. B 55, 13025 (1997). 10.1103/PhysRevB.55.13025
11. M. Mattesini and S. F. Matar, Phys. Rev. B 65, 075110 (2002). 10.1103/PhysRevB.65.075110
12. F. Tian, J. Wang, Z. He, Y. Ma, L. Wang, and T. Cui, Phys. Rev. B 78, 235431 (2008). 10.1103/PhysRevB.78.235431
13. T. Komatsu, J. Mater. Chem. 8, 2475 (1998). 10.1039/a804137g
14. T. Komatsu and M. Samejima, J. Mater. Chem. 8, 193 (1998). 10.1039/a707214g
15. J. J. Liu, T. Sekine, and T. Kobayashi, Solid State Commun. 137, 21 (2006). 10.1016/j.ssc.2005.10.022
16. E. Kim, C. Chen, and T. Köhler, Phys. Rev. Lett. 86, 652 (2001). 10.1103/PhysRevLett.86.652
17. X. Wang, K. Bao, F. Tian, X. Meng, C. Chen, B. Dong, D. Li, B. Liu, and T. Cui, J. Chem. Phys. 133, 044512 (2010). 10.1063/1.3464479
18. Y. Wang, Phys. Rev. B 82, 094116 (2010). 10.1103/PhysRevB.82.094116
19. Y. Wang, J. Lv, L. Zhu, and Y. Ma, Comput. Phys. Commun. 183, 2063 (2012). 10.1016/j.cpc.2012.05.008
20. Y. Ma, Y. Wang, J. Lv, and L. Zhu, CALYPSO code, see http://nlshm-lab. jlu.edu.cn/~calypso.html.
21. J. Lv, Y. Wang, L. Zhu, and Y. Ma, Phys. Rev. Lett. 106, 015503 (2011). 10.1103/PhysRevLett.106.015503
22. X. Wang, Y. Wang, X. Zhong, J. Lv, T. Cui, J. Li, L. Chen, C. J. Pickard, and Y. Ma, Phys. Rev. Lett. 109, 175502 (2012). 10.1103/PhysRevLett.109.175502
23. Y. Wang, H. Liu, J. Lv, L. Zhu, H. Wang, and Y. Ma, Nat. Commun. 2, 563 (2011). 10.1038/ncomms1566
24. C. L. Guillaume, Nat. Phys. 7, 211 (2011). 10.1038/nphys1864
25. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
26. G. Kresse and J. Fürthmuller, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
27. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994). 10.1103/PhysRevB.50. 17953
28. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976). 10.1103/PhysRevB.13.5188
29. M. I. Eremets, A. G. Gavriliuk, I. A. Trojan, D. A. Dzivenko, and R. Boehler, Nature Mater. 3, 558 (2004). 10.1038/nmat1146
30. 2mnm structure: a 6.577 Å and c 2.3458 Å, C atoms occupying 8i (0.1282, 0.6969, 0) and N atoms occupying 8i (0.00788, 0.72488, 0.5); Pbam structure: a 7.5784 Å, b 2.7176, and c 2.3554 Å, C atoms occupying 4h (0.31026, 0.04217, 0.5) and N atoms occupying 4g (0.9143, 0.38896, 0); P4mnc structure: a 4.74 Å and c 4.6686 Å, C atoms occupying 8h (0.22133, 0.07635, 0.5) and N atoms occupying 8g (0.10383, 0.60383, 0.25); P6m structure: a 6.0878 Å and c 2.3342 Å, γ 120, C atoms occupying 6k (0.96498, 0.71798, 0.5) and N atoms occupying 6j (0.36301, 0.92847, 0); Aea2 structure: a 4.4067 Å, b 5.5978 Å, and c 3.974 Å, C atoms occupying 8b (0.07564, 0.14342, 0.04917) and N atoms occupying 8b (0.86476, 0.31069, 0.20082).
31. L. Zhu, Z. Wang, Y. Wang, G. Zou, H.-k. Mao, and Y. Ma, Proc. Natl. Acad. Sci. U.S.A. 109, 751 (2012). 10.1073/pnas.1119375109
32. J. Sun, M. Martinez-Canales, D. D. Klug, C. J. Pickard, and R. J. Needs, Phys. Rev. Lett. 108, 045503 (2012). 10.1103/PhysRevLett.108.045503
33. Program Phonopy available at http://phonopy.sourceforge.net/, the force constants matrix is determined by VASP. Convergence test gave the use of a 2 × 2 × 2 supercell and a 5 × 5 × 5 k mesh for both structures.
34. J. A. Venables and C. As. English, Acta Crystallogr. 30, 929 (1974). 10.1107/S0567740874004067
35. F. M. Gao, J. L. He, E. Wu, S. M. Liu, D. L. Yu, D. C. Li, S. Y. Zhang, and Y. J. Tian, Phys. Rev. Lett. 91, 015502 (2003). 10.1103/PhysRevLett.91. 015502
36. F. Occelli, P. Loubeyre, and R. Letoullec, Nature Mater. 2, 151 (2003). 10.1038/nmat831
37. V. Brazhkin, Nature Mater. 3, 576 (2004). 10.1038/nmat1196
38. A. F. Goncharov, Phys. Rev. B 75, 224114 (2007). 10.1103/PhysRevB.75. 224114
39. Y. Zhao, J. Mater. Res. 17, 3139 (2002). 10.1557/JMR.2002.0454