First-principles study of filled and unfilled antimony skutterudites

Journal of Physics Condensed Matter

Volumn 19, Issue 9, 2007, Pages

  Ghosez, Philippe ^a   Veithen, Marek ^a  

^a UNIVERSITY OF LIÈGE   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

COBALT COMPOUNDS; DENSITY FUNCTIONAL THEORY; DIELECTRIC PROPERTIES; ELECTRONIC PROPERTIES; TENSORS;

LOW ENERGY MODE; PHONON DISPERSION; PHONON DISPERSION CURVES; SKUTTERUDITES;

ANTIMONY;

EID: 33947601374     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/19/9/096002     Document Type: Article

References (58)

1. Uher C 2001 Semicond. Semimet. 69 139
2. Sales B C, Mandrus D and Williams R K 1996 Science 272 1325
3. Sales B C, Chakoumakos B C and Mandrus D 2000 Phys. Rev. B 61 2475
4. Wood C 1988 Rep. Prog. Phys. 51 459
5. Keppens V, Mandrus D, Sales B C, Chakoumakos B C, Dai P, Coldea R, Maple M B, Gajewski D A, Freeman E J and Bennington S 1998 Nature 395 876
6. Feldman J L, Singh D J, Mazin I I, Mandrus D and Sales B C 2000 Phys. Rev. B 61 R9209
7. Feldman J L, Singh D J, Kendziora C, Mandrus D and Sales B C 2003 Phys. Rev. B 68 94301
8. Nordström L and Singh D J 1996 Phys. Rev. B 53 1103
9. Hermann R P, Jin R, Schweika W, Grandjean F, Mandrus D, Sales B C and Long G J 2003 Phys. Rev. Lett. 90 135505
10. Hohenberg P and Kohn W 1964 Phys. Rev. 136 B864
11. Kohn W and Sham L J 1965 Phys. Rev. 140 A1133
12. Gonze X, Beuken J-M, Caracas R, Detraux F, Fuchs M, Rignanese G-M, Sindic L, Verstraete M, Zerah G, Jollet F, Torrent M, Roy A, Mikami M, Ghosez Ph, Raty J-Y and Allan D C 2002 Comput. Mater. Sci. 25 478 URL: www.abinit.org
13. Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244
14. Fuchs M and Scheffler M 1999 Comput. Phys. Commun. 119 67
15. Troullier N and Martins J L 1991 Phys. Rev. B 43 1993
16. Hamann D R 1989 Phys. Rev. B 40 2980
17. Bader R F W 1990 Atoms in Molecules: A Quantum Theory (Oxford: Oxford University Press)
18. Casek P, Bouette-Russo S, Finocchi F and Noguera C 2004 Phys. Rev. B 69 85411
19. Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
20. Gonze X and Lee C 1997 Phys. Rev. B 55 10355
21. Gonze X 1997 Phys. Rev. B 55 10337
22. Veithen M, Gonze X and Ghosez Ph 2002 Phys. Rev. B 66 235113
23. Ghosez Ph and Gonze X 2000 J. Phys.: Condens. Matter 12 9179
24. Gonze X, Charlier J C, Allan D C and Teter M P 1994 Phys. Rev. B 50 13035
25. Lee C and Gonze X 1995 Phys. Rev. B 51 8610
26. Feldman J L and Singh D J 1996 Phys. Rev. B 53 6273
27. Schmidt Th, Kliche G and Lutz H D 1987 Acta Crystallogr. C 43 1678
28. Sofo J O and Mahan G D 1998 Phys. Rev. B 58 15620
29. Singh D J and Pickett W E 1994 Phys. Rev. B 50 11235
30. Lefebvre-Devos I, Lassalle M, Wallart X, Olivier-Fourcade J, Monconduit L and Jumas J C 2001 Phys. Rev. B 63 125110
31. Kurmaev E Z, Moewes A, Shein I R, Finkelstein L D, Ivanovskii A L and Anno H 2004 J. Phys.: Condens. Matter 16 979
32. Caillat T, Borshchevsky A and Fleurial J-P 1996 J. Appl. Phys. 80 4442
33. Arushanov E, Respaud M, Rakoto H, Broto J M and Caillat T 2000 Phys. Rev. B 61 4672
34. Nagao J, Ferhat M, Anno H, Matsubara K, Hatta E and Mukasa K 2000 Appl. Phys. Lett. 76 3436
35. Sales B C, Mandrus D, Chakoumakos B C, Keppens V and Thompson J R 1997 Phys. Rev. B 56 15081
36. Resta R 2002 J. Phys.: Condens. Matter 14 R625
37. Nolas G S, Slack G A, Morelli D T, Tritt T M and Ehrlich A C 1996 J. Appl. Phys. 79 4002
38. Kokalj A 1999 J. Mol. Graphics Modelling 17 176 URL: www.xcrysden.org
39. Kliche G and Lutz H D 1984 Infrared Phys. 24 171
40. Gonze X, Ghosez Ph and Godby R W 1995 Phys. Rev. Lett. 74 4035
41. üt S and Rabe K M 1996 Phys. Rev. B 54 R8297
42. Kliche G and Bauhofer W 1988 J. Phys. Chem. Solids 49 267
43. Dordevic S V, Dilley N R, Bauer E D, Basov D N, Maple M B and Degiorgi L 1999 Phys. Rev. B 60 11321
44. Kittel C 1996 Introduction to Solid State Physics (New York: Wiley)
45. Zhong W, King-Smith R D and Vanderbilt D 1994 Phys. Rev. Lett. 72 3618
46. Harrison W A 1980 Electronic Structure and the Properties of Solids (San Francisco, CA: Freeman)
47. Ghosez Ph, Michenaud J-P and Gonze X 1998 Phys. Rev. B 58 6224
48. Lutz H D and Kliche G 1982 Phys. Status Solidi b 112 549
49. Shannon R D 1976 Acta Crystallogr. A 32 751
50. Nolas G S and Kendziora C A 1999 Phys. Rev. B 59 6189
51. Gonze X and Lee C 1997 Phys. Rev. B 55 10355
52. Veithen M and Ghosez Ph 2002 Phys. Rev. B 65 214302
53. Hermann R P private communication
54. Dong J, Sankey O F and Myles C W 2001 Phys. Rev. Lett. 86 2361
55. Pohl R O 1962 Phys. Rev. Lett. 8 481
56. Nolas G S, Weakley T J R, Cohn J L and Sharma R 2000 Phys. Rev. B 61 3845
57. Cohn J L, Nolas G S, Fessatidis V, Metcalf T H and Slack G A 1999 Phys. Rev. Lett. 82 779
58. Grandjean F, Long G J, Cortes R, Morelli D T and Meisner G P 2000 Phys. Rev. B 62 12569