Ab initio tight binding

Journal of Physics Condensed Matter

Volumn 12, Issue 2, 2000, Pages

  Horsfield, A P ^a   Bratkovsky, A M ^b  

^a Stockley Pk U   (United Kingdom)

^b HEWLETT PACKARD LABORATORIES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001893706     PISSN: 09538984     EISSN: None     Source Type: Journal    
DOI: 10.1088/0953-8984/12/2/201     Document Type: Article

References (112)

1. Ashcroft N W and Mermin D 1976 Solid State Physics (Tokyo: Holt-Saunders)
2. Tan K E, Bratkovsky A M, Harris R M, Horsfield A P, Nguyen-Manh D, Pettifor D G and Sutton A P 1997 Modell. Simul. Mater. Sci. Eng. 5 187
3. Kohn W and Sham L J 1965 Phys. Rev. 140 A1133
4. Sutton A P, Finnis M W, Pettifor D G and Ohta Y 1988 J. Phys. C: Solid State Phys. 21 35
5. Goodwin L, Skinner A J and Pettifor D G 1989 Europhys. Lett. 9 701
6. Xu C H, Wang C Z, Chan C T and Ho K M 1992 J. Phys.: Condens. Matter 4 6047
7. Kwon I, Biswas R, Wang C Z, Ho K M and Soukoulis C M 1994 Phys. Rev. B 49 7242
8. Tang M S, Wang C Z, Chan C T and Ho K M 1996 Phys. Rev. B 53 979
9. Allen P B, Broughton J Q and McMahan A K 1986 Phys. Rev. B 34 859
10. Khan F S and Broughton J Q 1989 Phys. Rev. B 39 3688
11. Sawada S 1990 Vacuum 41 612
12. Mercer J L and Chou M Y 1993 Phys. Rev. B 47 9366
13. Mercer J L and Chou M Y 1994 Phys. Rev. B 49 8506
14. Sigalas M M and Papaconstantopoulos D A 1994 Phys. Rev. B 49 1574
15. Cohen R E, Mehl M J and Papaconstantopoulos D A 1994 Phys. Rev. B 50 14 694
16. Menon M and Subbaswamy K R 1997 Phys. Rev. B 55 9231
17. Liu F 1995 Phys. Rev. B 52 10 677
18. Pople J A, Santry D P and Segal G A 1965 J. Chem. Phys. 43 S129
19. Pople J A and Segal G A 1965 J. Chem. Phys. 43 S136
20. Pople J A and Segal G A 1966 J. Chem. Phys. 44 3289
21. Santry D P and Segal G A 1967 J. Chem. Phys. 47 158
22. Pople J A, Beveridge D L and Dobosh P A 1967 J. Chem. Phys. 47 2026
23. Harris J 1985 Phys. Rev. B 31 1770
24. Foulkes W M C 1987 PhD Thesis University of Cambridge
25. Foulkes W M C and Haydock R 1989 Phys. Rev. B 39 12 520
26. Finnis M W 1990 J. Phys.: Condens. Matter 2 331
27. Polatoglou H M and Methfessel M 1988 Phys. Rev. B 37 10 403
28. Chan C T, Vanderbilt D and Louie S G 1986 Phys. Rev. B 33 2455
29. Sankey O F and Niklewski D J 1989 Phys. Rev. B 40 3979
30. Horsfield A P 1997 Phys. Rev. B 56 6594
31. Porezag D, Frauenheim Th, Köhler Th, Seifert G and Kaschner R 1995 Phys. Rev. B 51 12 947
32. Slater J C and Koster G F 1954 Phys. Rev. 94 1498
33. Drabold D A, Fedders P A, Sankey O F and Dow J D 1990 Phys. Rev. B 42 5135
34. Drabold D A, Fedders P A, Klemm S and Sankey O F 1991 Phys. Rev. Lett. 67 2179
35. Fedders P A, Drabold D A and Klemm S 1992 Phys. Rev. B 45 4048
36. Fedders P A, Fu Y and Drabold D A 1992 Phys. Rev. Lett. 68 1888
37. Fedders P A and Drabold D A 1993 Phys. Rev. B 47 13 277
38. Kilian K A, Drabold D A and Adams J B 1993 Phys. Rev. B 48 17 393
39. Fedders P A 1995 Phys. Rev. B 52 1729
40. Sankey O F, Niklewski D J, Drabold D A and Dow J D 1990 Phys. Rev. B 41 12 750
41. Adams G B and Sankey O F 1991 Phys. Rev. Lett. 67 867
42. Feil H, Zandvliet J W, Tsai M-H, Dow J D and Tsong I S T 1992 Phys. Rev. Lett. 69 3076
43. Adams G B, Page J B, Sankey O F, Sinha K, Menendez J and Huffman D R 1991 Phys. Rev. B 44 4052
44. O'Keeffe M, Adams G B and Sankey O F 1992 Phys. Rev. Lett. 68 2325
45. Drabold D A, Wang R, Klemm S, Sankey O F and Dow J D 1991 Phys. Rev. B 43 5132
46. Yang S H, Drabold D A and Adams J B 1993 Phys. Rev. B 48 5261
47. Alfonso D R, Yang S H and Drabold D A 1994 Phys. Rev. B 50 15 369
48. Drabold D A, Fedders P A and Stumm P 1994 Phys. Rev. B 49 16415
49. Adams G B, Page J B, Sankey O F and O'Keeffe M 1994 Phys. Rev. B 50 17 471
50. Alfonso D R, Drabold D A and Ulloa S E 1995 Phys. Rev. B 51 1989
51. Alfonso D R, Drabold D A and Ulloa S E 1995 Phys. Rev. B 51 14 669
52. Cappelletti R L, Cobb M, Drabold D A and Kamitakahara W A 1995 Phys. Rev. B 52 9133
53. Demkov A A and Sankey O F 1993 Phys. Rev. B 48 2207
54. Phillips R, Drabold D A, Lenosky T, Adams G B and Sankey O F 1992 Phys. Rev. B 46 1941
55. Tsai M-H, Sankey O F and Dow J D 1992 Phys. Rev. B 46 10 464
56. Yang S H, Drabold D A, Adams J B and Sachdev A 1993 Phys. Rev. B 47 1567
57. Adams G B, O'Keeffe M, Demkov A A, Sankey O F and Huang Y-M 1994 Phys. Rev. B 49 8048
58. Caro A, Drabold D A and Sankey O F 1994 Phys. Rev. B 49 6647
59. Ortega J, Lewis J P and Sankey O F 1994 Phys. Rev. B 50 10 516
60. Demkov A A, Sankey O F, Schmidt K E, Adams G B and O'Keeffe M 1994 Phys. Rev. B 50 17 001
61. Demkov A A, Ortega J, Sankey O F and Grumbeth M P 1995 Phys. Rev. B 52 1618
62. Huang Y M, Spence J C H and Sankey O F 1995 Phys. Rev. Lett. 74 3392
63. Landman J I, Morgan C G and Schick J T 1995 Phys. Rev. Lett. 74 4007
64. Park Y K, Estreicher S K, Myles C W and Fedders P A 1995 Phys. Rev. B 52 1718
65. Demkov A A, Windl W and Sankey O F 1996 Phys. Rev. B 53 11 288
66. Demkov A A and Sankey O F 1997 Phys. Rev. B 56 10 497
67. Lewis J P, Ordejon P and Sankey O F 1997 Phys. Rev. B 55 6880
68. Demkov A A, Sankey O F, Gryko J and McMillan P F 1997 Phys. Rev. B 55 6904
69. Fritsch J, Sankey O F and Schmidt K E 1998 Phys. Rev. B 57 15 360
70. Windl W, Sankey O F and Menendez J 1998 Phys. Rev. B 57 2431
71. Delley B 1990 J. Chem. Phys. 92 508
72. Seifert G, Porezag D and Frauenheim T 1996 Int. J. Quantum Chem. 58 185
73. Eschrig H 1979 Phys. Status Solidi b 96 329
74. Seifert G, Eschrig H and Bieger W 1986 Z. Phys. Chem. 267 529
75. Frauenheim Th, Weich F, Köhler Th, Uhlmann S, Porezag D and Seifert G 1995 Phys. Rev. B 52 11 492
76. Widany J, Frauenheim Th, Porezag D, Köhler Th and Seifert G 1996 Phys. Rev. B 53 4443
77. Sitch P and Frauenheim Th 1996 J. Phys.: Condens. Matter 8 6873
78. Haugk M, Elsner J and Frauenheim Th 1997 J. Phys.: Condens. Matter 9 7305
79. Jackson K A, Jungnickel G and Frauenheim Th 1998 Chem. Phys. Lett. 292 235
80. Elsner J, Jones R, Heggie M I, Sitch P K, Haugk M, Frauenheim Th, Öberg S and Briddon P R 1998 Phys. Rev. B 58 12 571
81. Ziman J 1965 Principles in the Theory of Solids (Cambridge: Cambridge University Press)
82. Andersen O K 1975 Phys. Rev. B 12 3060
83. Andersen O K, Pawlowska Z and Jepsen O 1986 Phys. Rev. B 34 5253 Andersen O K and O Jepsen 1984 Phys. Rev. Lett. 53 2571
84. Andersen O K, Pawlowska Z and Jepsen O 1986 Phys. Rev. B 34 5253 Andersen O K and O Jepsen 1984 Phys. Rev. Lett. 53 2571
85. Haydock R, Heine V and Kelly M J 1975 J. Phys. C: Solid State Phys. 8 2591
86. Heine V, Bullett D W, Haydock R and Kelly M J 1980 Solid State Physics vol 35, ed F Seitz and D Turnbull (New York: Academic)
87. Nowak H J, Andersen O K, Fujiwara T and Jepsen O 1991 Phys. Rev. B 44 3577
88. Bratkovsky A M and Smirnov A V 1993 Phys. Rev. B 48 9606
89. Bratkovsky A M, Smirnov A V, Nguyen Manh D and Pasturel A 1995 Phys. Rev. B 52 3056
90. Smirnov A V and Bratkovsky A M 1996 Phys. Rev. B 53 8515
91. Smirnov A V and Bratkovsky A M 1996 Phys. Rev. B 54 R17 371
92. Smirnov A V and Bratkovsky A M 1997 Phys. Rev. B 55 14 434
93. Stokbro K, Chetty N, Jacobsen K W and Norskov J K 1994 Phys. Rev. B 50 10 727
94. Hansen L B, Stokbro K, Lundqvist B I, Jacobsen K W and Deaven D M 1995 Phys. Rev. Lett. 75 4444
95. Stokbro K, Jacobsen K W, Norskov J K, Deaven D M, Wang C Z and Ho K M 1996 Surf. Sci. 360 221
96. Hansen L B, Stokbro K, Lundqvist B I and Jacobsen K W 1996 Mater. Sci. Eng. B 37 185
97. Elstner M, Porezag D, Jungnickel G, Elsner J, Haugk M, Frauenheim Th, Suhai S and Seifert G 1998 Phys. Rev. B 58 7260
98. Horsfield A P, Dunham S and Fujitani H 1998 MRS Proc. (Fall 1998) (Warrendale, PA: Materials Research Society) Symposium J
99. Löwdin P 1950 J. Chem. Phys. 18 365
100. Lin Z and Harris J 1992 J. Phys.: Condens. Matter 4 1055
101. Ordejon P, Artacho E and Soler J M 1996 Phys. Rev. B 53 R10 431
102. Bowler D, Fearn M, Goringe C, Horsfield A and Pettifor D 1998 J. Phys.: Condens. Matter 10 3719
103. Mercer J L, Nelson J S, Wright A F and Stechel E B 1998 Modell. Simul. Mater. Sci. Eng. 6 1
104. Varshalovich D A, Moskalev A N and Khersonskii V K 1989 Quantum Theory of Angular Momentum (Singapore: World Scientific)
105. Landau L D and Lifshitz E M 1977 Quantum Mechanics, Non-RelativisticTheory 3rd edn (Oxford: Pergamon)
106. Bratkovsky A M and Savrasov S Yu 1990 J. Comput. Phys. 88 243
107. Andersen O K, Jepsen O and Sob M 1987 Electronic Band Structure and its Applications (Springer Lecture Notes in Physics, vol 283) ed M Yussouff (Berlin: Springer)
108. Savrasov S Yu and Savrasov D Yu 1992 Phys. Rev. B 46 12 181 Savrasov S Yu 1992 Phys. Rev. Lett. 69 2819 Savrasov S Yu 1998 Phys. Rev. Lett. 81 2570
109. Savrasov S Yu and Savrasov D Yu 1992 Phys. Rev. B 46 12 181 Savrasov S Yu 1992 Phys. Rev. Lett. 69 2819 Savrasov S Yu 1998 Phys. Rev. Lett. 81 2570
110. Savrasov S Yu and Savrasov D Yu 1992 Phys. Rev. B 46 12 181 Savrasov S Yu 1992 Phys. Rev. Lett. 69 2819 Savrasov S Yu 1998 Phys. Rev. Lett. 81 2570
111. Andersen O K, Jepsen O and Krier G 1994 Preprint Andersen O K, Arcangeli C, Tank R W, Saha-Dasgupta T, Krier G, Jepsen O and Dasgupta I 1998 Proc. Mater. Res. Soc. vol 491 (Warrendale, PA: Materials Research Society) p 3
112. Andersen O K, Jepsen O and Krier G 1994 Preprint Andersen O K, Arcangeli C, Tank R W, Saha-Dasgupta T, Krier G, Jepsen O and Dasgupta I 1998 Proc. Mater. Res. Soc. vol 491 (Warrendale, PA: Materials Research Society) p 3