Graphene-like titanium carbides and nitrides Ti n +1C n, Ti n+1N n (n = 1, 2, and 3) from de-intercalated MAX phases: First-principles probing of their structural, electronic properties and relative stability

Computational Materials Science

Volumn 65, Issue , 2012, Pages 104-114

  Shein, I R ^a   Ivanovskii, A L ^a  

^a INSTITUTE OF SOLID STATE CHEMISTRY   (Russian Federation)

Author keywords

Electronic properties; First principles calculations; Graphene like titanium carbides and nitrides; Relative stability; Structural

Indexed keywords

AFM; ANALYSIS OF STABILITY; ATOMIC RELAXATION; BAND STRUCTURE CALCULATION; BONDING STATE; CARBONITRIDES; COHESIVE ENERGIES; ELECTRONIC AND MAGNETIC PROPERTIES; FERROMAGNETIC ORDERINGS; FIRST-PRINCIPLES CALCULATION; FORMATION ENERGIES; INDEX N; MAGNETIC METALS; MAX PHASIS; NONMAGNETICS; RELATIVE STABILITIES; SELECTIVE ETCHING; SPIN MOMENTS; STRUCTURAL; TRANSITION METAL CARBIDE;

ALUMINUM; CALCULATIONS; CARBON NITRIDE; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; GRAPHENE; MAGNETIC PROPERTIES; STABILIZATION; TITANIUM CARBIDE;

TITANIUM NITRIDE;

EID: 84864518678     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2012.07.011     Document Type: Article

References (86)

1. K.S. Novoselov, A.K. Geim, S.V. Morozov, D. Jiang, Y. Zhang, and S.V. Dubonos Science 306 2004 666
2. Y. Zhang, Y.W. Tan, H.L. Stormer, and P. Kim Nature 438 2005 201
3. C. Berger, Z. Song, X. Li, X. Wu, N. Brown, and C. Naud Science 312 2006 1191
4. A.C. Neto, F. Guinea, and N.M. Peres Phys. World 19 2006 33
5. A.K. Geim, and K.S. Novoselov Nat. Mater. 6 2007 183
6. A.K. Geim, and A.H. MacDonald Phys. Today 60 2007 35
7. A.K. Geim Science 324 2009 1530
8. A. Bostwick, J. McChesney, T. Ohta, E. Rotenberg, T. Seyller, and K. Horn Progr. Surf. Sci. 84 2009 380
9. M. Dragoman, and D. Dragoman Progr. Quan. Electron. 33 2009 165
10. C. Soldano, A. Mahmood, and E. Dujardin Carbon 48 2010 2127
11. T. Kuilla, S. Bhadra, D. Yao, N.H. Kim, S. Bose, and J.P. Lee Progr. Polymer Sci. 35 2010 1350
12. F. Molitor, J. Gttinger, C. Stampfer, S. Drscher, A. Jacobsen, and T. Ihn J. Phys. Condens. Matter 23 2011 243201
13. A.V. Rozhkov, G. Giavaras, Y.P. Bliokh, V. Freilikher, and F. Nori Phys. Rep. 503 2011 77
14. V. Singh, D. Joung, L. Zhai, S. Das, S.I. Khondaker, and S. Seal Progr. Mater. Sci. 56 2011 1178
15. A.H. Castro Neto, and K. Novoselov Rep. Prog. Phys. 74 2011 082501
16. K.S. Novoselov, D. Jiang, F. Schedin, T.J. Booth, V.V. Khotkevich, and S.V. Morozov Proc. Natl. Acad. Sci. USA 102 2005 10451
17. R. Tenne Nat. Nanotechnol. 1 2006 103
18. H.S.S. Ramakrishna Matte, A. Gomathi, A.K. Manna, D.J. Late, R. Datta, and S.K. Pati Angew. Chem. Int. Ed. 49 2010 4059
19. E.K. Storms The Refractory Carbides 1967 Academic New York
20. L.E. Toth Transition Metal Carbides and Nitrides 1971 Academic New York
21. T. Oyama The Chemistry of Transition Metal Carbides and Nitrides 1996 Springer New York
22. W. Lengauer Transition Metal Carbides, Nitrides and Carbonitrides 2000 Wiley-VCH Weinheim
23. Q. Lu, J. Hu, K. Tang, B. Deng, Y. Qian, and G. Zhou Chem. Phys. Lett. 314 1999 37
24. Y.J. Bai, X. Feng, B. L, C.G. Wang, Y.X. Qi, and Y.X. Liu Chem. Phys. Lett. 388 2004 58
25. E.W. Wong, B.W. Maynor, L.D. Burns, and C.M. Lieber Chem. Mater. 8 1996 2041
26. C.H. Liang, G.W. Meng, W. Chen, Y.W. Wang, and L.D. Zhang J. Crystal Growth 220 2000 296
27. M.M. Rohmer, M. Benard, and J.M. Poblet Chem. Rev. 100 2000 495
28. A.L. Ivanovskii Theor. Experim. Chem. 43 2007 1
29. A.N. Enyashin, and A.L. Ivanovskii Physica E 30 2005 164
30. S.F. Li, X. Xue, Y. Jia, G. Zhao, M. Zhang, and X.G. Gong Phys. Rev. B 73 2006 165401
31. A.N. Enyashin, and A.L. Ivanovskii Chem. Phys. 362 2009 58
32. M. Naguib, M. Kurtoglu, V. Presser, J. Lu, J. Niu, and M. Heon Adv. Mater. 23 2011 4248
33. M.W. Barsoum Prog. Solid State Chem. 28 2000 201
34. H.B. Zhang, Y.W. Bao, and Y.C. Zhou J. Mater. Sci. Technol. 25 2009 1
35. J. Wang, and Y. Zhou Annu. Rev. Mater. Res. 39 2009 415
36. P. Eklund, M. Beckers, U. Jansson, H. Högberg, and L. Hultman Thin Solid Films 518 2010 1851
37. N.I. Medvedeva, A.N. Enyashin, and A.L. Ivanovskii J. Struct. Chem. 52 2011 785
38. Z.M. Sun Intern. Mater. Rev. 56 2011 143
39. E.N. Hoffman, D.W. Vinson, R.L. Sindelar, D.J. Tallman, G. Kohse, and M.W. Barsoum Nucl. Eng. Des. 244 2012 17
40. J.P. Palmquist, S. Li, P.O.A. Persson, J. Emmerlich, O. Wilhelmsson, and H. Hgberg Phys. Rev. B 70 2004 165401
41. Z.J. Lin, M.J. Zhuo, Y.C. Zhou, M.S. Li, and J.Y. Wang J. Am. Ceram. Soc. 89 2006 3765
42. J. Zhang, B. Liu, J.Y. Wang, and Y.C. Zhou J. Mater. Res. 24 2009 39
43. Y. Zhou, and Z. Sun Mat. Res. Innovat. 3 2000 286
44. M.F. Cover, O. Warschkow, M.M.M. Bilek, and D.R. McKenzie J. Phys. Condens Matter 21 2009 305403
45. M. Dahlqvist, B. Alling, and J. Rosén Phys. Rev. B 81 2010 220102R
46. M.T. Baben, D. Music, J. Emmerlich, and J.M. Schneider Scripta Mater. 65 2011 735
47. M. Naguib, O. Mashtalir, J. Carle, V. Presser, J. Lu, and L. Hultman ACS Nano 6 2012 1322
48. M. Naguib, J. Come, B. Dyatkin, V. Presser, P.L. Taberna, and P. Simon Electrochem. Commun. 16 2012 61
49. A.N. Enyashin, and A.L. Ivanovskii Comput. Theor. Chem. 989 2012 27
50. G. Kresse, and D. Joubert Phys. Rev. B 59 1999 1758
51. G. Kresse, and J. Furthmuller Phys. Rev. B 54 1996 11169
52. J.P. Perdew, S. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
53. B. Manoun, F.X. Zhang, S.K. Saxena, T. El-Raghy, and M.W. Barsoum J. Phys. Chem. Solids 67 2006 2091
54. X.H. Wang, and Y.C. Zhou J. Mater. Sci. Technol. 26 2010 385
55. M.W. Barsoum, C.J. Rawan, T. El-Raghy, A.T. Procopio, W.D. Porter, and H. Wang J. Appl. Phys. 87 2000 8407
56. M. Ramzan, S. Lebègue, and R. Ahuja Appl. Phys. Lett. 98 2011 021902
57. X. He, Y. Bai, C. Zhu, Y. Sun, M. Li, and M.W. Barsoum Comput. Mater. Sci. 49 2010 691
58. V.J. Keast, S. Harris, and D.K. Smith Phys. Rev. B 80 2009 214113
59. Y. Chen, M. Chu, L. Wang, X. Bao, Y. Lin, and J. Shen Phys. Status Solidi A 208 2011 1879
60. G. Hug, M. Jaouen, and M.W. Barsoum Phys. Rev. B 71 2005 024105
61. E. Wimmer, A. Neckel, and A.J. Freeman Phys. Rev. B 31 1985 2370
62. D.L. Price, J.M. Wills, and B.R. Cooper Phys. Rev. Lett. 77 1996 3375
63. Y. Saito, S. Kawata, H. Nakane, and H. Adachi Appl. Surf. Sci. 146 1999 177
64. Y. Kido, T. Nishimira, Y. Hoshino, S. Otani, and R. Souda Phys. Rev. B 61 2000 1748
65. M. Marlo, and V. Milman Phys. Rev. B 62 2000 2899
66. K. Kobayashi Surf. Sci. 493 2001 665
67. S.V. Dudiy, and B.I. Lundqvist Phys. Rev. B 64 2001 045403
68. D. Gall, S. Kodambaka, M.A. Wall, I. Petrov, and J.E. Greene J. Appl. Phys. 93 2003 9086
69. L.M. Liu, S.Q. Wang, and H.Q. Ye Acta Mater. 52 2004 3681
70. J.R. Kitchin, J.K. Norskov, M.A. Barteau, and J.G. Chen Catal. Today 105 2005 66
71. H. Zhu, M. Aindow, and R. Ramprasad Phys. Rev. B 80 2009 201406R
72. J. Wang, J. Wang, and Y. Zhou J. Phys. Condens. Matter 20 2008 225006
73. H.Z. Zhang, and S.Q. Wang Acta Mater. 55 2007 4645
74. G. Hug Phys. Rev. B 74 2006 184113
75. J. Haglund, G. Grimvall, T. Jarlborg, and A. Fernandez Guillermet Phys. Rev. B 43 1991 14400
76. Y.F. Zhang, J.Q. Li, L.X. Zhou, and S. Xiang Solid State Commun. 121 2002 411
77. O. Wilhelmsson, J.P. Palmquist, E. Lewin, J. Emmerlich, P. Eklund, and P.O.A. Persson J. Cryst. Growth 291 2006 290
78. L.M. Liu, S.Q. Wang, and H.Q. Ye J. Phys. Condens. Matter 15 2003 8103
79. L.H. Fang, L. Wang, J.H. Gong, H.S. Dai, and D.Z. Miao Trans. Nonferr. Met. Soc. China 20 2010 857
80. J.Y. Wang, and Y.C. Zhou J. Phys. Condens. Matter 15 2003 5959
81. A. Vojvodic, and C. Ruberto J. Phys. Condens. Matter 22 2010 375501
82. Y.L. Du, Z.M. Sun, H. Hashimoto, and M.W. Barsoum Phys. Lett. A 374 2009 78
83. Y. Zhou, Z. Sun, X. Wang, and S. Chen J. Phys. Condens. Matter 13 2001 10001
84. M.K. Drulis, H. Drulis, A.E. Hackemer, G.T. El-Raghy, and M.W. Barsoum J. Alloys Comp. 433 2007 59
85. S.N. Mishra Phys. Rev. B 77 2008 224402
86. M. Naguib, V. Presser, N. Lane, D. Tallman, Y. Gogotsi, and J. Lu RSC Adv. 1 2011 1493