The effects of screening length in the non-local screened-exchange functional

Journal of Physics Condensed Matter

Volumn 27, Issue 2, 2015, Pages

  Guo, Yuzheng ^a   Robertson, John ^a   Clark, Stewart J ^b  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b DURHAM UNIVERSITY   (United Kingdom)

Author keywords

band structure; density functional theory; screened exchange

Indexed keywords

BAND STRUCTURE; CARRIER CONCENTRATION; CHARGE TRANSFER; DEFECTS; ELECTRON DENSITY MEASUREMENT; ENERGY GAP;

BONDED SEMICONDUCTORS; CHARGE-TRANSFER INSULATORS; EXCHANGE POTENTIALS; HETEROGENEOUS SYSTEMS; MOTT-HUBBARD INSULATOR; SCREENED EXCHANGES; TWO-DIMENSIONAL SYSTEMS; VALENCE ELECTRON DENSITY;

DENSITY FUNCTIONAL THEORY;

EID: 84919723835     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/27/2/025501     Document Type: Article

References (80)

1. Kohn W, Becke A D and Parr R G 1996 J. Phys. Chem. 100 12974
2. Zhao Y, Schultz N E and Truhlar D G 2006 J. Chem. Theory Comput. 2 364
3. Payne M C, Teter M P, Allan D C, Arias T A and Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045
4. Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
5. Becke A D 1988 Phys. Rev. A 38 3098
6. Sham L J and Schluter M 1983 Phys. Rev. Lett. 51 1888
7. Perdew J P and Levy M 1983 Phys. Rev. Lett. 51 1884
8. Imada M, Fujimori A and Tokura Y 1998 Rev. Mod. Phys. 70 1039
9. Mori-Sanchez P, Cohen A J and Yang W 2008 Phys. Rev. Lett. 100 146401
10. Vladimir I A, Aryasetiawan F and Lichtenstein A I 1997 J. Phys.: Condens. Matter. 9 767
11. Anisimov V I, Zaanen J and Andersen O K 1991 Phys. Rev. B 44 943
12. Mosey N J and Carter E A 2007 Phys. Rev. B 76 155123
13. Hybertsen M and Louie S G 1986 Phys. Rev. B 34 5390
14. Aryasetiawan F and Gunnarsson O 1998 Rep. Prog. Phys. 61 237
15. van Schilfgaarde M, Kotani T and Faleev S 2006 Phys. Rev. Lett. 96 226402
16. Shishkin M and Kresse G 2007 Phys. Rev. B 75 235102
17. Jiang H, Rinke P and Scheffler M 2012 Phys. Rev. B 86 125115
18. Georges A, Kotliar G, Krauth W and Rozenberg M J 1996 Rev. Mod. Phys. 68 13
19. Kummel S and Kronik L 2008 Rev. Mod. Phys. 80 3
20. Becke A D 1993 J. Chem. Phys. 98 5648
21. Lee C, Yang W and Parr R G 1988 Phys. Rev. B 37 785
22. Adamo C and Barone V 1999 J. Chem. Phys 110 6158
23. Heyd J, Scuseria G E and Ernzerhof M 2003 J. Chem. Phys. 118 8207
24. Krukau A V, Vydrov O A, Izmaylov A F and Scuseria G E 2006 J. Chem. Phys 125 224106
25. Peralta J E, Heyd J, Scuseria G E and Martin R L 2006 Phys. Rev. B 74 073101
26. Seidl A, Gorling A, Vogl P, Majewski J A and Levy M 1996 Phys. Rev. B 53 3764
27. Johnson B G, Gill P M W and Pople J A 1993 J. Chem. Phys. 98 5612
28. Muscat J, Wander A and Harrison N M 2001 Chem. Phys. Lett. 342 397
29. Paier J, Marsman M, Hummer K, Kresse G, Gerber I C and Angyan J G 2006 J. Chem. Phys. 124 154709
30. Chen W and Pasquarello A 2012 Phys. Rev. B 86 035134
31. Iori F, Gatti M and Rubio A 2012 Phys. Rev. B 85 115129
32. Bylander D M and Kleinman L 1990 Phys. Rev. B 41 7868
33. Freeman A J 2002 J. Comput. Appl. Math. 149 27
34. Clark S J and Robertson J 2010 Phys. Rev. B 82 085208
35. Xiong K, Robertson J, Gibson M C and Clark S J 2005 Appl. Phys. Lett. 87 183505
36. Shimazaki T and Asai Y 2008 Chem. Phys. Lett. 466 91
37. Tran F and Blaha P 2011 Phys. Rev. B 83 235118
38. Gibson M C, Brand S and Clark S J 2006 Phys. Rev. B 73 125120
39. Clark S J, Robertson J, Lany S and Zunger A 2010 Phys. Rev. B 81 115311
40. Gillen R and Robertson J 2010 Phys. Rev. B 82 125406
41. Guo Y, Clark S J and Robertson J 2012 J. Phys.: Condens. Matter 24 325504
42. Guo Y, Clark S J and Robertson J 2014 J. Chem. Phys. 140 054702
43. Gillen R and Robertson J 2013 J. Phys.: Condens. Matter 25 165502
44. Gillen R, Clark S J and Robertson J 2013 Phys. Rev. B 87 125116
45. Marques M A L, Vidal J, Oliveira M J T, Reining L and Botti S 2011 Phys. Rev. B 83 035119
46. Koller D, Blaha P and Tran F 2013 J. Phys. Condens. Matter 25 435503
47. Komsa H K, Broqvist P and Pasquarello A 2010 Phys. Rev. B 81 205118
48. Bechstedt F, Fuchs F and Kresse G 2009 Phys. Status Solidi B 246 1877
49. Moussa J E, Schultz P A and Chelikowsky J R 2012 J. Chem. Phys. 136 204112
50. Atalla V, Yoon M, Caruso F, Rinke P and Scheffler M 2013 Phys. Rev. B 88 165122
51. Jain M, Chelikowsky J R and Louie S G 2011 Phys. Rev. Lett. 107 216806
52. Cappellini G, Del Sole R, Reining L and Bechstedt F 1993 Phys. Rev. B 47 9892
53. Thomas L H 1927 Math. Proc. Camb. 23 542
54. Fermi E 1928 Z. Phys. A: Hadrons Nucl. 48 73
55. Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J and Payne M C 2002 J. Phys.: Condens. Matter 14 2717
56. Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
57. Stroscio J A, Feenstra R M and Fein A P 1986 Phys. Rev. Lett. 57 2579
58. Uhrberg R I G, Hanson G C, Nicholls J M and Flodstrom S A 1982 Phys. Rev. Lett. 48 1032
59. Perfetti P, Nicholls J M and Reihl B 1987 Phys. Rev. B 36 6160
60. Cricenti A, Selci S, Magnusson K O and Reihl B 1990 Phys. Rev. B 41 12908
61. Ciccacci F, Selci S, Chiarotti G and Chiaradia P 1986 Phys. Rev. Lett. 56 2411
62. Halas N J and Bokor J 1989 Phys. Rev. Lett. 62 1679
63. Rohlfing M and Louie S G 1999 Phys. Rev. Lett. 83 856
64. Northrup J E, Hybertsen M S and Louie S G 1991 Phys. Rev. Lett. 66 500
65. Janesko B G, Henderson T M and Scuseria G E 2009 Phys. Chem. Chem. Phys. 11 443
66. Henderson T M, Paier J and Scuseria G E 2011 Phys. Status Solidi B 248 767
67. Cheiwchanchamnangij T and Lambrecht W R L 2012 Phys. Rev. B 85 205302
68. Qiu D Y, da Jornada F H and Louie S G 2013 Phys. Rev. Lett. 111 216805
69. Ellis J K, Lucero M J and Scuseria G E 2011 Appl. Phys. Lett. 99 261908
70. Liu D, Guo Y, Fang L and Robertson J 2013 Appl. Phys. Lett. 103 183113
71. Pacchioni G, Frigoli F and Ricci D 2000 Phys. Rev. B 63 054102
72. Gillen R and Robertson J 2012 Phys. Rev. B 85 014117
73. Lany S and Zunger A 2010 Appl. Phys. Lett. 96 142114
74. Lyons J L, Janotti A and van de Walle C G 2012 Phys. Rev. Lett. 108 156403
75. Lee H-Y, Clark S J and Robertson J 2012 Phys. Rev. B 86 075209
76. Gillen R and Robertson J 2013 J. Phys.: Condens. Matter 25 405501
77. Lagowski J, Lin D G, Chen T P, Skowronski M and Gatos H C 1985 Appl. Phys. Lett. 47 929
78. Weber E R, Ennen H, Kaufmann U, Windscheif J, Schneider J and Wosinski T 1982 J. Appl. Phys. 53 6140
79. Komsa H K and Pasquarello A 2011 Phys. Rev. B 84 075207
80. Komsa H K and Pasquarello A 2012 J. Phys.: Condens. Matter 24 045801