A self-consistent and environment-dependent Hamiltonian for large-scale simulations of complex nanostructures

Physica E: Low-Dimensional Systems and Nanostructures

Volumn 42, Issue 1, 2009, Pages 1-16

  Yu, Ming ^a   Wu, S Y ^a   Jayanthi, C S ^a  

^a UNIVERSITY OF LOUISVILLE   (United States)

Author keywords

Bucky diamond carbon clusters; Carbon nanotube growth; Large scale simulations; Silicon carbide nanostructures; Tight binding molecular dynamics

Indexed keywords

AB INITIO; ATOMIC ENVIRONMENT; BAND STRUCTURE ENERGY; BONDING CONFIGURATIONS; BUCKY-DIAMOND CARBON CLUSTERS; BULK PHASIS; CARBON NANOTUBE GROWTH; COMPLEX MATERIALS; COMPLEX NANOSTRUCTURES; ELECTRON IONS; FIRST-PRINCIPLES; GENERALIZED EIGENVALUE EQUATIONS; HAMILTONIAN MATRIX ELEMENTS; INITIAL STAGES; ION-ION REPULSION; LARGE-SCALE SIMULATIONS; LINEAR COMBINATION OF ATOMIC ORBITALS; LINEAR SCALING ALGORITHM; OVERLAP FUNCTIONS; PARAMETERIZED; PHASE TRANSFORMATION; SELF-CONSISTENT TREATMENT; SEMI-EMPIRICAL; SIC NANOWIRE; SINGLE-WALL CARBON NANOTUBES; SYSTEM SIZE; TIGHT-BINDING HAMILTONIANS; TIGHT-BINDING MOLECULAR DYNAMICS; TOTAL ENERGY;

BAND STRUCTURE; BINDING ENERGY; CARBON CLUSTERS; CARBON NANOTUBES; DIAMONDS; EIGENVALUES AND EIGENFUNCTIONS; ELECTRIC WIRE; ELECTRON-ELECTRON INTERACTIONS; ELECTRONIC PROPERTIES; ELECTRONS; GROWTH (MATERIALS); IONS; MOLECULAR DYNAMICS; PHASE TRANSITIONS; QUANTUM CHEMISTRY; SILICON CARBIDE; SINGLE-WALLED CARBON NANOTUBES (SWCN);

HAMILTONIANS;

EID: 70349786464     PISSN: 13869477     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physe.2009.08.024     Document Type: Review

References (150)

1. Hehre W.J., Radom L., Schleyer P.v.R., and Pople J.A. Ab initio Molecular Orbital Theory (1986), John Wiley & Sons, New York
2. Szabo A., and Ostlund N.S. Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory (1996), Dover Publications Inc., Mineola, New York
3. Hohenberg P., and Kohn W. Phys. Rev. 136 (1964) B864
4. Kohn W., and Sham L.J. Phys. Rev. 140 (1965) A1133
5. Parr R.G., and Yang W. Density Functional Theory of Atoms and Molecules (1989), Oxford University Press, Oxford
6. Jensen F. Introduction to Computational Chemistry (1999), John Wiley & Sons, NewYork
7. Cramer C.J. Essentials of Computational Chemistry (2004), John Wiley & Sons, Chichester, England
8. Møller Chr., and Plesset M.S. Phys. Rev. 46 (1934) 618
9. Coester F. Nucl. Phys. 7 (1958) 421
10. Coester F., and Kümmel H. Nucl. Phys. 17 (1960) 477
11. Čižek J. J. Chem. Phys. 45 (1966) 4256
12. Kümmel H. Nucl. Phys. A 176 (1971) 205
13. Kümmel H., and Lührmann K.H. Nucl. Phys. A 191 (1972) 525
14. Svensson M., Humbel S., Forese R.D.J., Matsubara T., Sieber S., and Morokuma K. J. Phys. Chem. 100 (1996) 19357
15. Dapprich S., Komáromi I., Byun K.S., Morokuma K., and Frisch M.J. J. Mol. Struct. (Theochem) 461-462 (1999) 1
16. Leahy C., Yu M., Jayanthi C.S., and Wu S.Y. Phys. Rev. B 74 (2006) 155408
17. Kresse G., and Hafner J. Phys. Rev. B 48 (1993) 13115
18. Kresse G., and Furthmuller J. Phys. Rev. B 54 (1996) 11169
19. Kresse G. Furthnuller. Comput. Mater. Sci. 6 (1996) 15
20. Goedecker S. Rev. Mod. Phys. 71 (1999) 1085
21. Soler J.M., Artacho E., Gale J.D., García A., Junquera J., Ordejón P., and Sánchez-Portal D. J. Phys.: Condens. Matter 14 (2002) 2745
22. Artacho E., Gale J.D., García A., Junquera J., martin R.M., Ordejón P., Sánchez-Portal D., and Soler J.M. Handbook of Materials Modeling (2005), Springer, Netherland pp.77-91
23. Hernández E., Gillan M.J., and Goring C.M. Phys. Rev. B 53 (1996) 7147
24. Bowler D.R., Miyazaki T., and Gillan M.J. J. Phys.: Condens. Matter 14 (2002) 2781
25. Bowler D.R., Choudhury R., Gillan M.J., and Miyazaki T. Phys. Status Solidi B 243 (2006) 989
26. Gillan M., Bowler D.R., Torralba A., and Miyazaki T. Comput. Phys. Commun. 177 (2007) 14
27. Ozaki T. Phys. Rev. B 74 (2006) 245101
28. Haynes P.D., Shylaris C.K., Mostofi A.A., and Payne M.C. Phys. Status Solidi B 243 (2006) 2489
29. BigDFT project 〈http://www-dft.cea.fr/sp2m/L_Sim/BigDFT/index.en.html〉.
30. Tsuchida E. J. Phys. Soc. Jpn. 76 (2007) 034708
31. Takayama R., Hoshi T., Sogabe T., Zhang S.L., and Fujiwara T. Phys. Rev. B 76 (2007) 115327
32. de Pablo P.J., Moreno-Herrero F., Colchero J., Herrero J.G., Herrero P., Baró A.M., Ordejón P., Soler J.M., and Artacho E. Phys. Rev. Lett. 85 (2000) 4992
33. Otsuka T., Miyazaki T., Ohno T., Bowler D.R., and Gillan M.J. J. Phys.: Condens. Matter 20 (2008) 294201
34. Pariser R., and Parr R.G. J. Chem. Phys. 21 (1953) 466
35. Pariser R., and Parr R.G. J. Chem. Phys. 21 (1953) 767
36. Pople J.A. Trans. Faraday Soc. 49 (1953) 1375
37. Dewar M.J.S., and Thiel W. J. Am. Chem. Soc. 99 (1977) 4899
38. Majewski J.A., and Vogl P. Phys. Rev. B 35 (1987) 9666
39. Goringe C.M., Bowler D.R., and Hernández E. Rep. Prog. Phys. 60 (1997) 1447
40. Andriotis A.N., and Menon M. Phys. Rev. B 59 (1999) 15942
41. Frauenheim Th., Weich F., Kohler Th., Uhlmann S., Porezag D., and Seifert G. Phys. Rev. B 52 (1995) 11492
42. Blaudeck P., Frauenheim Th., Porezag D., Seifert G., and Fromm E. J. Phys.: Condens. Matter 4 (1992) 6389
43. Frauenheim Th., Seifert G., Elstner M., Hajnal Z., Jungnickel G., Porezag D., Suhai S., and Scholz R. Phys. Status Solidi B 217 (2000) 41
44. Menon M., and Subbaswamy K.R. Phys. Rev. B 55 (1987) 9231
45. Tang M.S., Wang C.Z., Chan C.T., and Ho K.M. Phys. Rev. B 53 (1996) 979
46. Wang C.Z., and Ho K.M. In: Yip S. (Ed). Handbook of Materials Modeling vol. 1 (2005), Springer, Berlin 307-347
47. Wang C.Z., and Ho K.M. J. Comput. Theor. Nanosci. 1 (2004) 1
48. Mehl M.J., and Papaconstantopoulos D.A. Phys. Rev. B 50 (1994) 14694
49. Bernstein N., and Kairas E. Phys. Rev. B 56 (1997) 10488
50. Esfarjani K., and Kawazoe Y. J. Phys.: Condens. Matter 10 (1998) 8257
51. Yu M., Chaudhuri I., Leahy C., Wu S.Y., and Jayanthi C.S. J. Chem. Phys. 130 (2009) 184708
52. Jayanthi C.S., Wu S.Y., Cocks J., Luo N.S., Xie Z.L., Menon M., and Yang G. Phys. Rev. B 57 (1998) 3799
53. Wu S.Y., and Jayanthi C.S. Phys. Rep. 358 (2002) 1
54. M. J. Frisch, G. W. Trucks, H.B. Schlegel et al., GAUSSIAN03, Revision C.02, Gaussian, Inc., Wallingford, CT, 2004 (GAUSSIAN98 MPW1PW91/cc-pVTZ).
55. Mailhiot C., and McMahan A.K. Phys. Rev. B 44 (1991) 11578
56. Yin M.T., and Cohen M.L. Phys. Rev. B 26 (1982) 5668
57. Wang S.Q., and Ye H.Q. J. Phys: Condens. Matter 15 (2003) 5307
58. McSkimin H.J., and Andreatch P. J. Appl. Phys. 43 (1972) 2944
59. Dargys A., and Kundrotas J. Handbook on Physical Properties of Ge, Si, GaAs and InP (1994), Science and Encyclopedia Publishers, Vilnius
60. Northrup J.E. Phys. Rev. B 47 (1993) 10032
61. Zhu Z., Shima N., and Tsukada M. Phys. Rev. B 40 (1989) 11868
62. Chadi D.J. Phys. Rev. Lett. 43 (1979) 43
63. Chadi D.J. J. Vac. Sci. Technol. 16 (1979) 1290
64. Cho K., and Kaxiras E. Europhys. Lett. 39 (1997) 287
65. Cho K., and Kaxiras E. Surf. Sci. 396 (1998) L261
66. Chang C.M., and Wei C.M. Phys. Rev. B 67 (2003) 033309
67. Raty J.-Y., Galli G., Bostedt C., van Buuren T.W., and Terminello L.J. Phys. Rev. Lett. 90 (2003) 037401
68. Vanderbilt D. Phys. Rev. B 41 (1990) 7892
69. Laasonen K., Car R., Lee C., and Vanderbilt D. Phys. Rev. B 43 (1991) 6796
70. Laasonen K., Pasquarello A., Lee C., Car R., and Vanderbilt D. Phys. Rev. B 47 (1993) 10142
71. Wang Y., and Perdew J.P. Phys. Rev. B 44 (1991) 13298
72. A. Tchernatinsky, Ph.D. Thesis (2005)
73. Tchernatinsky A., Migas D., Leahy C., Yu M., Jayanthi C.S., and Wu S.Y. Bull. Am. Phys. Soc. 50 1 (2005)
74. Kroto H.W., Heath J.R., O'Brien S.C., Curl R.F., and Smalley R.E. Nature 318 (1985) 162
75. Wang Z., Yan D., Gao Z., and Li W. Chin. Phys. Lett. 11 (1994) 630
76. Pérez-Garrido A. Phys. Rev. B 62 (2000) 6979
77. Selvan R., Unnikrishnan R., Ganapathy S., and Pradeep T. Chem. Phys. Lett. 316 (2000) 205
78. Nakamura Y., Mera Y., and Maeda K. Appl. Surf. Sci. 254 (2008) 7881
79. Kroto H.W., Heath J.R., O'Brien S.C., Curl R.F., and Smalley R.E. Nature 318 (1985) 162
80. Sheng Z.M., and Wang J.N. Carbon 44 (2006) 2098
81. Itoh S., Ordejón P., Drabold D.A., and Martin R.M. Phys. Rev. B 53 (1996) 2132
82. Yoshida M., Kurui Y., Oshima Y., and Takayama K. Jpn. J. Appl. Phys. 46 (2007) L67
83. Ulmer G., Campbell E.E.B., Kühnle R., Busmann H.-G., and Hertel I.V. Chem. Phys. Lett. 182 (1991) 114
84. Mykhaylyk O.O., Solonin Y., Batchelder D., and Brydson R. J. Appl. Phys. 97 (2005) 074302
85. Kuzentsov V.L., and Butenko Y.V. In: Shenderova O.A., and Gruen D.M. (Eds). Ultrananocrystalline Diamond Synthesis, Properties, and Applications (2006), William Andrew Publishing, New York 405
86. Tian W.Q., Yu M., Leahy C., Jayanthi C.S., and Wu S.Y. J. Comput. Theor. Nanosci. 6 (2009) 390
87. Banhart F. J. Appl. Phys. 81 (1997) 3440
88. Iijima S. Nature 354 (1991) 56
89. Scott C.D., Arepalli S., Nikolaev P., and Smalley R.E. Appl. Phys. A 72 (2001) 573
90. Vinciguerra V., Buonocore F., Panzera G., and Occhipinti L. Nanotechnology 14 (2003) 655
91. Gavillet J., Loiseau A., Journet C., Willaime F., Ducastelle F., and Charlier J.-C. Phys. Rev. Lett. 87 (2001) 275504
92. Charlier J.-C., De Vita A., Blase X., and Car R. Science 275 (1997) 646
93. Gavillet J., Loiseau A., Ducastelle F., Thair S., Bernier P., Stéphan O., Thibault J., and Charlier J.-C. Carbon 40 (2002) 1649
94. Lee Y.H., Kim S.G., and Tománek D. Phys. Rev. Lett. 78 (1997) 2393
95. Raty J.-Y., Gygi F., and Galli G. Phys. Rev. Lett. 95 (2005) 096103
96. Fan X., Buczko R., Puretzky A.A., Geohegan D.B., Howe J.Y., Pantelides S.T., and Pennycook S.J. Phys. Rev. Lett. 90 (2003) 145501
97. Kanzow H., and Ding A. Phys. Rev. B 60 (1999) 11180
98. Ding F., Rosén A., and Bolton K. Chem. Phys. Lett. 393 (2004) 309
99. Shibuta Y., and Maruyama S. Heat Transfer-Asian Res. 32 (2003) 690
100. Shibuta Y., and Maruyama S. Chem. Phys. Lett. 382 (2003) 381
101. Shibuta Y., and Maruyama S. Therm. Sci. Eng. 12 (2004) 79
102. Shibuta Y., and Elliott J.A. Chem. Phys. Lett. 427 (2006) 365
103. Shibuta Y., and Maruyama S. Comput. Mater. Sci. 39 (2007) 842
104. Elliott J.A., Hamm M., and Shibuta Y. J. Chem. Phys. 130 (2009) 034704
105. Maiti A., Brabec C.J., Roland C., and Bernholc J. Phys. Rev. B 52 (1995) 14850
106. Maiti A., Brabec C.J., and Bernholc J. Phys. Rev. B 55 (1997) R6097
107. Andriotis A.N., Menon M., and Froudakis G. Phys. Rev. Lett. 85 (2000) 3193
108. Journet C., Maser W.K., Bernier P., Loiseau A., Lamy de la Chapelle M., Lefrant S., Deniard P., Lee R., and Fischer J.E. Nature (London) 388 (1997) 756
109. Thess A., Lee R., Nikolaev P., Dai H., Petit P., Robert J., Xu C., Lee Y.H., Kim S.G., Rinzler S.G., Colbert D.T., Scuseria G.E., Tománek D., Fischer J.E., and Smalley R.E. Science 273 (1996) 483
110. Dai H., Rinzler A.G., Nikolaev P., Thess A., Colbert D.T., and Smalley R.E. Chem. Phys. Lett. 260 (1996) 471
111. Cassell A.M., Raymakers J.A., Kong J., and Dai H. J. Phys. Chem. B 103 (1999) 6484
112. Franklin N.R., Li Y., Chen R.J., Jave A., and Dai H. Appl. Phys. Lett. 79 (2001) 4571
113. Maruyama S., Kojina R., Miyauchi Y., Chiashi S., and Kohno M. Chem. Phys. Lett. 360 (2002) 229
114. Bronikowski M.J., Willis P.A., Colbert D.T., Smith K.A., and Smalley R.E. J. Vac. Sci. Technol. A 19 (2001) 1800
115. Saito Y. Jpn. J. Appl. Phys. 33 (1994) 526
116. Saito Y. Carbon 33 (1995) 979
117. Zhou D., Seraphin S., and Wang S. Appl. Phys. Lett. 65 (1994) 1593
118. Takagi D., Homma Y., Hibio H., Suzuki S., and Kobayashi Y. Nano Lett 6 (2006) 2642
119. Zhou W., Han Z., Wang J., Zhang Y., Jin Z., Sun X., Zhang Y., Yan C., and Lo Y. Nano Lett. 6 (2006) 2928
120. Sharma R., Rez P., Treacy M.M.J., and Stuart S.J. J. Electron Microsc. 54 (2005) 231
121. Wagner R.S., and Ellis W.C. Appl. Phys. Lett. 4 (1964) 89
122. Baker R.T.K., Baker M.A., Harris P.S., Feates F.S., and Waite R.J. J. Catal. 26 (1972) 51
123. Harutyunan A.R., Tokune T., and Mora E. Appl. Phys. Lett. 86 (2005) 153113
124. Jing A., Awasthi N., Kolmogorov A.N., Setyawan W., Borjesson A., Bolton K., Harutyunyan A.R., and Curtarolo S. Phys. Rev. B 75 (2007) 205426
125. Harutyunan A.R., Awasthi B., Jiang A., Setyawan W., Mora E., Tokune T., Bolton K., and Curtarolo S. Phys. Rev. Lett. 100 (2008) 195502
126. Amara H., Bichara C., and Ducastelle F. Phys. Rev. Lett. 100 (2008) 056105
127. Wood R.F., Pannala S., Wells J.C., Puretzky A.A., and Geohegan D.B. Phys. Rev. B 75 (2007) 235446
128. Brenner D.W. Phys. Rev. B 42 (1990) 9458
129. I. Chaudhri, M. Yu, C. Laehy, S.Y. Wu, C.S. Jayanthi, in preparation.
130. Chaudhri I., Yu M., Leahy C., Wu S.Y., and Jayanthi C.S. Bull. Am. Phys. Soc. 50 1 (2005)
131. Chaudhri I., Yu M., Leahy C., Wu S.Y., and Jayanthi C.S. Bull. Am. Phys. Soc. 51 1 (2006)
132. Ming Yu, C. Leahy, C.S. Jayanthi, S.Y. Wu, in preparation.
133. Yu M., Ghosh C., Jayanthi C.S., and Wu S.Y. Bull. Am. Phys. Soc. 52 1 (2007)
134. Ming Yu, C.S. Jayanthi, S.Y. Wu, Phys. Rev. B., to be published.
135. Kassiba A., Makowska-Janusik M., Bouclé J., Bardeau J.F., Bulou A., and Herlin-Boime N. Phys. Rev. B 66 (2002) 155317
136. Makowska-Janusik M., Kassiba A., Bouclé J., Bardeau J.-F., Kodjikian S., and Désert A. J. Phys.: Condens. Matter 17 (2005) 5101
137. Mélinon P., Kéghélian P., Perez A., Ray C., Lermé J., Pellarin M., Broyer M., Boudeulle M., Champagnon B., and Rousset J.L. Phys. Rev. B 58 (1998) 16481
138. Lindefelt U. Mater. Sci. Eng. B 61-62 (1999) 225
139. van Haeringgen W., Bobbert P.A., and Backes W.H. Phys. Status Solidi B 202 (1997) 63
140. Matos M. Physica B 324 (2002) 15
141. Sun X.-H., Li C.-P., Wong W.-K., Wong N.-B., Lee C.-S., Lee S.-T., and Teo B.-K. J. Am. Chem. Soc. 124 (2002) 14464
142. Zhou X.T., Wang N., Lai H.L., Peng H.Y., Bello I., Wong N.B., Lee C.S., and Lee S.T. Appl. Phys. Lett. 74 (1999) 3942
143. Sumin Zhu, Hong-An Xi, Qin Li, and Ruoding Wang. J. Am. Ceram. Soc. 88 (2005) 2619
144. Zhou W.L., Sun K., Munñoz E., Dalton A.B., Collin S., Wang L.M., Zakhidov A.A., and Baughman R.H. Microsc. Microanal. 9 Suppl 2 (2003) 334
145. Nhuapeng W., Thamjaree W., Kumfu S., Singjai P., and Tunkasin T. Curr. Appl. Phys. 8 (2008) 295
146. Han X.D., Zhang Y.F., Zheng K., Zhang X.N., Zhang Z., Hao Y.J., Guo X.Y., Yuan J., and Wang Z.L. Nano Lett. 7 (2007) 452
147. Niu J.J., Wang J.N., and XU N.S. Solid State Sci. 10 (2008) 618
148. Wu X.L., Fan J.Y., Qiu T., Yang X., Siu G.G., and Chu P.K. Phys. Rev. Lett. 94 (2005) 026102
149. S.G. Shen, Ming Yu, Chris Leahy, C.S. Jayanthi, Shi-Yu Wu, in preparation.
150. Shen S., Yu M., Chris Leahy A., Jayanthi C.S., and Wu S.-Y. Bull. Am. Phys. Soc. 52 1 (2007)