Boron carbides from first principles

Journal of Physics: Conference Series

Volumn 176, Issue , 2009, Pages

  Vast, Nathalie ^a   Sjakste, Jelena ^a   Betranhandy, Emmanuel ^a  

^a LABORATOIRE DES SOLIDES IRRADIÉS   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 69549118947     PISSN: 17426588     EISSN: 17426596     Source Type: Conference Proceeding    
DOI: 10.1088/1742-6596/176/1/012002     Document Type: Article

References (72)

1. Kohn W 2003 Nobel Lectures, Chemistry 1996-2000 (Singapore: World Scientific Publishing Co.) URL http://nobelprize.org/nobel prizes/chemistry/ laureates/1998/kohn - lecture.html
2. Hohenberg P and Kohn W 1964 Phys. Rev. 136 B864
3. Kohn W and Sham L 1965 Phys. Rev. 140 A1133
4. Baroni S, de Gironcoli S, Corso A D and Giannozzi P 2001 Rev. Mod. Phys. 73 515
5. Onida G, Reining L and Rubio A 2002 Rev. Mod. Phys. 74 601
6. Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244
7. Trinité V 2006 Etude théorique des phases du titane PhD Thesis Ecole Polytechnique Palaiseau France URL http://www.imprimerie. polytechnique.fr/Theses/Files/Trinite.pdf
8. Mauri F and Louie S 1996 Phys. Rev. Lett. 76 4246
9. Cheeseman J, Trucks G, Keith T and Frisch M 1996 J. Chem. Phys. 104 14
10. Pickard C and Mauri F 2001 Phys. Rev. B 63 245101
11. Hedin L 1965 Phys. Rev. 139 A796
12. Hedin L and Lundqvist B 2000 Solid State Physics vol 23 ed H Ehrenreich F S and Turnbull D (New York: Academic Press)
13. Bruneval F, Vast N and Reining L 2006 Phys. Rev. B 74 045102
14. Runge E and Gross E 1984 Phys. Rev. Lett. 52 997
15. Gross E K U and Kohn W 1985 Phys. Rev. Lett. 55 2850
16. Bruneval F, Vast N, Reining L, Izquierdo M, Sirotti F and Barrett N 2006 Phys. Rev. Lett. 97 267601 and references therein
17. Georges A, Kotliar G, Krauth W and Rozenberg M J 2001 Rev. Mod. Phys. 73 515
18. Gatti M, Bruneval F, Olevano V and Reining L 2007 Phys. Rev. Lett. 99 266402
19. Biermann S, Poteryaev A, Lichenstein A and Georges A 2005 Phys. Rev. Lett. 94 026404
20. Mauri F, Vast N and Pickard C J 2001 Phys. Rev. Lett. 87 085506
21. Bullett D W 1982 J. Phys. C: Solid State Phys. 15 415
22. Jemmis E D, Eluvathingal D, Balakrishnarajan M M and Pancharatna P D 2001 J. Am. Chem. Soc. 123 4313
23. Jemmis E D, Eluvathingal D and Balakrishnarajan M M 2001 J. Am. Chem. Soc. 123 4324
24. Lazzari R, Vast N, Besson J, Baroni S and Corso A D 1999 Phys. Rev. Lett. 83 3230
25. Lazzari R, Vast N, Besson J, Baroni S and Corso A D 2000 Phys. Rev. Lett. 85 4194
26. Emin D 1987 Phys. Today 320 55
27. Nelmes R J, Loveday J S, Wilson R M, Marshall W G, Besson J M, Klotz S, Hamel G, Aselage T L and Hull S 1995 Phys. Rev. Lett. 74 2268
28. Morosin B, Kwei G, Lawson A, Aselage T and Emin D 1995 J. Alloys Compd. 226 121
29. Kwei G and Morosin B 1996 J. Phys. Chem. 100 8031
30. Morosin B, Aselage T and Feigelson R 1987 Mater. Res. Symp. Proc. 97 145
31. Larson A 1986 Boron Rich Solids Conf. Proc. vol 140 (New York: AIP)
32. Morosin B, Aselage T and Emin D 1991 Boron Rich Solids Conf. Proc. vol 231 (New York: AIP)
33. Fernandez-Lima F, Ponciano C R, da Silveira E F and Nascimento M C 2007 Chem. Phys. Lett. 445 147
34. Marini A, García-Gonzles P and Rubio A 2006 Phys. Rev. Lett. 96 136404
35. Lazzeri M, Vittadini A and Selloni A 2001 Phys. Rev. B 63 155409
36. Janotti A, Wei S H and Singh D 2001 Phys. Rev. B 64 174107
37. Yin M and Cohen M 1984 Phys. Rev. B 29 6996
38. Rydberg H, Dion M, Jacobson N, Schröder E, Hyldgaard P, Simak S, Langreth D and Lundqvist B 2003 Phys. Rev. Lett. 91 126402
39. Fuchs M and Gonze X 2002 Phys. Rev. B 65 235109
40. Furche F and Voorhis T V 2005 J. Chem. Phys. 122 164106
41. García-Gonzles P, Fernandez J J, Marini A and Rubio A 2007 J. Phys. Chem. A 111 12458
42. Harl J and Kresse G 2008 Phys. Rev. B 77 045136
43. Masago A, Shirai K and Katayama-Yoshida H 2006 Phys. Rev. B 73 104102
44. Dekura H and Shirai K 2008 private communication
45. Widom M and Mihalkovc M 2008 Phys. Rev. B 77 064113
46. Widom M and Mihalkovc M 2009 in this Proceedings
47. Shang S, Wang Y, Arroyave R and Liu Z K 2007 Phys. Rev. B 75 092101
48. van Setten M, de Wijs M U G and Robert A 2007 J. Am. Chem. Soc. 129 2458
49. Ogitsu T, Gygi F, Reed J, Motome Y, Schwegler E and Galli G 2009 J. Am. Chem. Soc. 131 1903
50. Kuhlmann U, Werheit H and Schwetz K 1992 J. Alloys Compd. 189 249
51. Vast N, Baroni S, Zerah G, Besson J M, Polian A, Grimsditch M and Chervin J C 1997 Phys. Rev. Lett. 78 693
52. Tallant D R, Aselage T L, Campbell A and Emin D 1989 Phys. Rev. B 40 5649
53. Kuhlmann U and Werheit H 1993 Phys. Status Solidi 175 85
54. Werheit H, Schmechel R, Kuhlmann U, Kampen T, Mönch W and Rau A 1999 J. Alloys Compd. 291 28
55. Kirkpatrick R, Aselage T, Phillips B and Montez B 1991 Boron Rich Solids Conf. Proc. vol 231 (New York: AIP)
56. Duncan T 1984 J. Am. Ceram. Soc. 106 2270
57. Harazono T, Hiroyama Y and Watanabe T 1996 Bull. Chem. Soc. Jpn 69 2419
58. Simeone D, Mallet C, Dubuisson P, Baldinozzi G, Gervais C and Maquet J 2000 J. Nucl. Mater. 277 1
59. Fanchini G, McCauley J and Chhowalla M 2006 Phys. Rev. Lett. 97 035502
60. Bylander D and Kleinman L 1991 Phys. Rev. B 43 1487
61. Troullier N and Martins J L 1991 Phys. Rev. B 43 1993
62. We call stable at 0 K a structural model whose formation energy is negative with respect to a decomposition into diamond plus α-boron, and is the lowest one among structures with the same carbon concentration
63. Saal J, Shang S and Liu Z K 2007 Appl. Phys. Lett. 91 231915
64. Hayami W 1999 Phys. Rev. B 60 1523
65. Werheit H 2000 Landolt-Börnstein, Boron compounds vol 41D ed Madelung O (Berlin: Springer-Verlag) p 2
66. Werheit H 2008 this Conference
67. Chase M 1998 NIST-JANAF Thermochemical Tables, Part I, Al-Co vol 9 4th ed (Nat. Inst. Stand. Technol.)
68. Smith D, Dworking A and Artsdalen E V 1955 J. Am. Chem. Soc. 77 2654
69. Calandra M, Vast N and Mauri F 2004 Phys. Rev. B 69 224505
70. Lüders M, Marques M, Lathiotakis N, Floris A, Profeta G, Fast L, Continenza A, Massida S and Gross E 2005 Phys. Rev. B 72 024545
71. Marques M, Lüders M, Lathiotakis N, Profeta G, Floris A, Profeta G, Fast L, Continenza A, Gross E and Massida S 2005 Phys. Rev. B 72 024546
72. Baroni S, de Gironcoli S, dal Corso A, Giannozzi P, Alfé D, Antoniella F, Ballabio G, Bungaro C, Cipriani G, Cococcioni M, Debernardi A, Deinzer G, Fratesi G, Gebauer R, Lazzeri M, Mäder K, Mauri F, Conte A M, Pavone P, Roma G, Stokbro K, Kokalj T and Wentzcovitch R http://www.pwscf.org/