Solid phases of phosphorus carbide: An ab initio study

Physical Review B - Condensed Matter and Materials Physics

Volumn 79, Issue 13, 2009, Pages

  Claeyssens, Frederik ^a   Hart, Judy N ^b   Allan, Neil L ^b   Oliva, Josep M ^b,c  

^a UNIVERSITY OF SHEFFIELD   (United Kingdom)

^b UNIVERSITY OF BRISTOL   (United Kingdom)

^c INSTITUTO DE QUÍMICA FÍSICA ROCASOLANO   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 66149175049     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.79.134115     Document Type: Article

References (51)

1. D. M. Teter and R. J. Hemley, Science 271, 53 (1996). 10.1126/science.271.5245.53
2. A. Crunteanu, R. Alexandrescu, S. Cojocaru, M. Charbonnier, M. Romand, and F. Vasiliu, J. Phys. IV 9, Pr8-419 (1999). 10.1051/jp4:1999852
3. J. Wei, P. Hing, and Z. Q. Mo, Surf. Interface Anal. 28, 208 (1999). 10.1002/(SICI)1096-9918(199908)28:1<208::AID-SIA578>3.0.CO;2-8
4. D. X. Shi, X. F. Zhang, L. Yuan, Y. S. Gu, Y. P. Zhang, Z. J. Duan, X. R. Chang, Z. Z. Tian, and N. X. Chen, Appl. Surf. Sci. 148, 50 (1999). 10.1016/S0169-4332(99)00135-X
5. X. Yan, T. Xu, G. Chen, S. Yang, H. Liu, and Q. Xue, J. Phys. D 37, 907 (2004). 10.1088/0022-3727/37/6/015
6. I. Widlow and Y. W. Chung, Int. Mater. Rev. 47, 153 (2002). 10.1179/095066002225005206
7. E. Kroke and M. Schwarz, Coord. Chem. Rev. 248, 493 (2004). 10.1016/j.ccr.2004.02.001
8. L. Yang, P. W. May, L. Yin, Y. Huang, J. A. Smith, and T. B. Scott, Nanotechnology 18, 335605 (2007). 10.1088/0957-4484/18/33/335605
9. L. Yang, P. W. May, L. Yin, T. B. Scott, J. A. Smith, and K. N. Rosser, Nanotechnology 17, 5798 (2006). 10.1088/0957-4484/17/23/015
10. S. R. J. Pearce, P. W. May, R. K. Wild, K. R. Hallam, and P. J. Heard, Diamond Relat. Mater. 11, 1041 (2002). 10.1016/S0925-9635(01)00611-2
11. F. Claeyssens, G. M. Fuge, N. L. Allan, P. W. May, and M. N. R. Ashfold, Dalton Trans. 2004, 3085. 10.1039/b402740j
12. A. T. L. Lim, Y. P. Feng, and J. C. Zheng, Mater. Sci. Eng., B 99, 527 (2003). 10.1016/S0921-5107(02)00548-2
13. J. C. Zheng, M. C. Payne, Y. P. Feng, and Adele Tzu-Lin Lim, Phys. Rev. B 67, 153105 (2003). 10.1103/PhysRevB.67.153105
14. E. Kim, C. Chen, T. Kohler, M. Elstner, and T. Frauenheim, Phys. Rev. Lett. 86, 652 (2001). 10.1103/PhysRevLett.86.652
15. M. Côté and M. L. Cohen, Phys. Rev. B 55, 5684 (1997). 10.1103/PhysRevB.55.5684
16. M. Mattesini, S. F. Matar, and J. Etourneau, J. Mater. Chem. 10, 709 (2000). 10.1039/a908903i
17. F. Claeyssens, N. L. Allan, P. W. May, P. Ordejón, and J. M. Oliva, Chem. Commun. (Cambridge) 2002, 2494.
18. F. Claeyssens, J. M. Oliva, P. W. May, and N. L. Allan, Int. J. Quantum Chem. 95, 546 (2003). 10.1002/qua.10592
19. S. J. Clark, M. D. Segall, C. J. Pickard, P. J. Hasnip, M. J. Probert, K. Refson, and M. C. Payne, Z. Kristallogr. 220, 567 (2005). 10.1524/zkri.220.5. 567.65075
20. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992). 10.1103/PhysRevB.45.13244
21. J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sánchez-Portal, J. Phys.: Condens. Matter 14, 2745 (2002). 10.1088/0953-8984/14/11/302
22. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990). 10.1103/PhysRevB.41.7892
23. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964). 10.1103/PhysRev.136.B864
24. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140.A1133
25. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991). 10.1103/PhysRevB.43.1993
26. L. Kleinman and D. M. Bylander, Phys. Rev. Lett. 48, 1425 (1982). 10.1103/PhysRevLett.48.1425
27. The pseudopotentials for carbon and phosphorus were generated with the following atomic configurations and cutoff radii for the s, p, and f components respectively: C→ [He] 2 s2 2 p2, 1.25 a.u. for all components and P→ [Ne] 3 s2 3 p3, 1.85 a.u. for all components.
28. R. Dovesi, V. R. Saunders, C. Roetti, R. Orlando, C. M. Zicovich-Wilson, F. Pascale, B. Civalleri, K. Doll, N. M. Harrison, I. J. Bush, Ph. D'Arco, and M. Llunell, CRYSTAL06 User's Manual (University of Torino Press, Torino, 2006).
29. R. Orlando, R. Dovesi, C. Roetti, and V. R. Saunders, J. Phys.: Condens. Matter 2, 7769 (1990). 10.1088/0953-8984/2/38/005
30. A. Lichanot and M. Causà, J. Phys.: Condens. Matter 9, 3139 (1997). 10.1088/0953-8984/9/15/007
31. A. D. Becke, J. Chem. Phys. 98, 5648 (1993). 10.1063/1.464913
32. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988). 10.1103/PhysRevB.37.785
33. D. Pettifor, Bonding and Structure of Molecules and Solids (Oxford University Press, Oxford, 1995), Chap..
34. J. N Hart, F. Claeyssens, N. L. Allan, and P. W. May (unpublished).
35. H. H. Karsch and E. Witt, J. Organomet. Chem. 529, 151 (1997). 10.1016/S0022-328X(96)06578-3
36. R. O. Jones and O. Gunnarsson, Rev. Mod. Phys. 61, 689 (1989). 10.1103/RevModPhys.61.689
37. H. Goldwhite, Introduction to Phosphorus Chemistry (Cambridge University Press, Cambridge, 1981).
38. N. N. Greenwood and A. Earnshaw, Chemistry of the Elements, 2nd ed. (Butterworth-Heinemann, Oxford, 1997).
39. F. Birch, J. Geophys. Res. 83, 1257 (1978). 10.1029/JB083iB03p01257
40. H. Yao, L. Ouyang, and W.-Y. Ching, J. Am. Ceram. Soc. 90, 3194 (2007). 10.1111/j.1551-2916.2007.01931.x
41. C. Kittel, Introduction to Solid State Physics, 6th ed. (Wiley, New York, 1986).
42. W. B. Pearson, Crystal Chemistry and Physics of Metals and Alloys (Wiley, New York, 1972).
43. L. S. Bartell and L. O. Brockway, J. Chem. Phys. 32, 512 (1960). 10.1063/1.1730726
44. I. Alves, G. Demazeau, B. Tanguy, and F. Weill, Solid State Commun. 109, 697 (1999). 10.1016/S0038-1098(98)00631-0
45. D. P. Birnie III, W. C. Mackrodt, and W. D. Kingery, in Nonstoichiometric Compounds: Advances in Ceramics, edited by, C. R. A. Catlow, and, W. C. Mackrodt, (The American Ceramic Society, Westerville, OH, 1987), Vol. 23.
46. F. Ding and Y. P. Feng, Comput. Mater. Sci. 30, 364 (2004). 10.1016/j.commatsci.2004.02.032
47. R. M. Martin, Electronic Structure: Basic Theory and Practical Methods (Cambridge University Press, Cambridge, England, 2004).
48. CRC Handbook of Chemistry and Physics, 88th ed., edited by, D. R. Lide, (CRC, Boca Raton, FL/ Taylor and Francis, London, 2008).
49. M. Akaishi, H. Kanda, and S. Yamaoka, Science 259, 1592 (1993). 10.1126/science.259.5101.1592
50. Yu. Pal'yanov, I. Kupriyanov, A. Khokhryakov, Yu. Borzdov, V. Gusev, and J. Van Royen, Diamond Relat. Mater. 12, 1510 (2003). 10.1016/S0925-9635(03) 00183-3
51. M. Mattesini and S. F. Matar, Phys. Rev. B 65, 075110 (2002). 10.1103/PhysRevB.65.075110