Ab initio density functional studies of transition-metal sulphides: I. Crystal structure and cohesive properties

Journal of Physics Condensed Matter

Volumn 9, Issue 50, 1997, Pages 11085-11106

  Raybaud, P ^a,b   Kresse, G ^a   Hafner, J ^a   Toulhoat, H ^b  

^a VIENNA UNIVERSITY OF TECHNOLOGY   (Austria)

^b IFP ENERGIES NOUVELLES   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000696606     PISSN: 09538984     EISSN: None     Source Type: Journal    
DOI: 10.1088/0953-8984/9/50/013     Document Type: Article

References (79)

1. Pecoraro T A and Chianelli R R 1981 J. Catal. 67 430
2. Harris S and Chianelli R R 1984 J. Catal. 86 400 Harris S and Chianelli R R 1986 J. Catal. 98 17
3. Harris S and Chianelli R R 1984 J. Catal. 86 400 Harris S and Chianelli R R 1986 J. Catal. 98 17
4. Topsoe H, Clausen B S and Massoth F 1996 Hydrotreating catalysis Catalysis (Springer Series in Science and Technology 11) (Berlin: Springer)
5. Norskov J K, Clausen B S and Topsoe H 1992 Catal. Lett. 13 1
6. Toulhoat H, Raybaud P, Kasztelan S, Kresse G and Hafner J 1997 Symp. on Advances and Applications of Computational Chemical Modelling to Heterogeneous Catalysis (San Francisco, CA, 1997) (New York: American Chemical Society) at press
7. Sabatier P 1911 Ber. Deutsch. Chem. Ges. 44 1984
8. Boudart M 1961 Chem. Eng. Prog. 57 33
9. Hohenberg P and Kohn W 1964 Phys. Rev. B 136 864 Kohn W and Sham L J 1965 Phys. Rev. 140 A1133 Kohn W 1985 Highlights of Condensed Matter Theory ed M P Tosi, M Fumi and F Bassani (Amsterdam: North-Holland)
10. Hohenberg P and Kohn W 1964 Phys. Rev. B 136 864 Kohn W and Sham L J 1965 Phys. Rev. 140 A1133 Kohn W 1985 Highlights of Condensed Matter Theory ed M P Tosi, M Fumi and F Bassani (Amsterdam: North-Holland)
11. Hohenberg P and Kohn W 1964 Phys. Rev. B 136 864 Kohn W and Sham L J 1965 Phys. Rev. 140 A1133 Kohn W 1985 Highlights of Condensed Matter Theory ed M P Tosi, M Fumi and F Bassani (Amsterdam: North-Holland)
12. Jones R O and Gunnarsson O 1989 Rev. Mod. Phys. 61 689
13. Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pedersen M R, Singh D J and Fiolhais C 1992 Phys. Rev. B 46 6671
14. Kresse G and Hafner J 1993 Phys. Rev. B 47 588
15. Kresse G and Hafner J 1994 Phys. Rev. B 49 14 251
16. Kresse G and Furthmüller J 1996 Comput. Mater. Sci. 6 15
17. Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11 169
18. Perdew J P and Zunger A 1981 Phys. Rev. B 23 5048
19. Mermin N D 1965 Phys. Rev. 137 A1141
20. Vanderbilt D 1990 Phys. Rev. B 41 7892
21. Kresse G and Hafner J 1994 J. Phys.: Condens. Matter 6 8245
22. Eichler A, Hafner J, Furthmüller J and Kresse G 1996 Surf. Sci. 346 300
23. Stadler D, Wolf W, Podloucky R, Kresse G, Furthmüller J and Hafner J 1996 Phys. Rev. B 54 1729
24. Wood D M and Zunger A 1985 J. Phys. A: Math. Gen. 18 1343
25. Bylander D M and Kleinman L 1992 Phys. Rev. B 46 9837
26. Payne M C, Teter M P, Allan D C, Arias T A and Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045
27. Pulay P 1980 Chem. Phys. Lett. 73 393
28. Jepsen O and Anderson O K 1971 Solid State Commun. 9 1763
29. Methfessel M and Paxton A T 1989 Phys. Rev. B 40 3616 Methfessel M and Paxton A T 1971 Phys. Rev. B 9 1763
30. Methfessel M and Paxton A T 1989 Phys. Rev. B 40 3616 Methfessel M and Paxton A T 1971 Phys. Rev. B 9 1763
31. Blöchl P, Jepsen O and Andersen O K 1994 Phys. Rev. B 49 16 223
32. Moroni E, Kresse G and Hafner J 1997 Phys. Rev. B at press
33. Biltz W and Koecher A 1939 Z. Anorg. Allg. Chem. 241 324
34. Vaidya N 1976 Indian J. Pure Appl. Phys. 14 600
35. Jellinek F 1957 Acta Crystallogr. 10 620
36. Ott H 1926 Z. Kristallogr., Kristallgeom., Kristallphys., Kristallchem. 63 222
37. Chattopadhyay T, von Schnering H G, Stansfield R F D and McIntyre G J 1992 Z. Kristallogr. 199 13
38. Coey J M D and Roux-Buisson H 1979 Mater. Res. Bull. 14 711
39. Bertaut E F 1956 Bull. Soc. Fr. Minéral. Cristallogr. 79 276
40. Finklea S, Leconte C and Amma E 1976 Acta Crystallogr. B 32 529
41. Buerger M J 1931 Am. Mineral. 16 361
42. Geller S 1962 Acta Crystallogr. 15 1195
43. Schönberg 1954 Acta Metall. 2 427
44. Nowack E, Schwarzenbach D, Gonschorek W and Hahn T 1989 Z. Kristallogr. 186 213
45. Parise J B 1980 Acta Crystallogr. B 36 1179
46. Kolkmeijer N H and Moesvelt A L Th 1931 Z. Kristallogr., Kristallgeom., Kristallphys., Kristallchem. 80 91
47. Fujii T, Tanaka K, Marumo F and Noda Y 1987 Mineral. J. Japan 13 448
48. Schönberg N 1954 Acta Metall. 2 247
49. Jellinek F, Brauer G and Müller H 1960 Nature 185 376
50. Bronsema K D, De Boer J L and Jellinek F 1986 Z. Anorg. Allg. Chem. 540 15
51. Wildervanck J C and Jellinek F 1971 J. Less-Common Met. 24 73
52. Lutz H D, Mueller B, Schmidt T and Stingl T 1990 Acta Crystallogr. C 46 2003
53. Parthé E, Hohnke D and Hulliger F 1967 Acta Crystallogr. 23 832
54. Brese N E, Squattrito P J and Ibers J A 1985 Acta Crystallogr. C 41 1829
55. Grovold F and Rost E 1957 Acta Crystallogr. 10 329
56. Meetsma A, Wiegers G A, Haange R J and de Boer J L 1990 Acta Crystallogr. C 46 1598
57. Schutte W J, De Boer J L and Jellinek F 1987 J. Solid State Chem. 70 207
58. Kelty S P et al 1994 J. Am. Chem. Soc. 116 7857
59. Stingl Th, Mueller B and Lutz H D 1992 Z. Kristallogr. 202 161
60. Munson R A 1968 Inorg. Chem. 7 832
61. Bannister F A and Hey M H 1932 Mineral. Mag. J. Mineral. Soc. 23 188
62. Foise J, Kim K, Covino J, Dwight K, Wold A, Chianelli R and Passaretti J 1983 Inorg. Chem. 22 61
63. Franzen H F and Wiegers G A 1975 J. Solid State Chem. 13 114
64. Trahan J, Goodrich R G and Watkins S F 1970 Phys. Rev. B 2 2859
65. Sparks J T and Komoto T 1967 Phys. Lett. 25A 398
66. Barker A S and Remeika J P 1974 Phys. Rev. B 10 987
67. Smart J S 1963 Magnetism vol 3, ed G T Rado and H Suhl (New York: Academic) p 63
68. Oguchi T, Terakura K and Williams A R 1983 Phys. Rev. B 28 6443
69. Hush N and Pryce M H L 1958 J. Chem. Phys. 28 244 Hush N and Pryce M H L 1958 J. Chem. Phys. 26 143
70. Hush N and Pryce M H L 1958 J. Chem. Phys. 28 244 Hush N and Pryce M H L 1958 J. Chem. Phys. 26 143
71. Bullett D W 1982 J. Phys. C: Solid State Phys. 15 6163
72. Kertesz M and Hoffmann R 1984 J. Am. Chem. Soc. 106 3453
73. Mattheis L F 1973 Phys. Rev. B 8 3719
74. Handbook of Chemistry and Physics 1995 75th edn, ed R C Weast (Boca Raton, FL: Chemical Rubber Company Press)
75. The information on the phase diagrams has been drawn from the compilations of Hansen M and Anderko K 1958 Constitution of Binary Alloys (New York: McGraw-Hill) Elliot R P (ed) 1961 Constitution of Binary Alloys 1st Suppl. (New York: McGraw-Hill) Shunk F A (ed) 1964 Constitution of Binary Alloys 2nd Suppl. (New York: McGraw-Hill) Moffatt W G (ed) Handbook of Binary Phase Diagrams (Schenectady, NY: Genum)
76. The information on the phase diagrams has been drawn from the compilations of Hansen M and Anderko K 1958 Constitution of Binary Alloys (New York: McGraw-Hill) Elliot R P (ed) 1961 Constitution of Binary Alloys 1st Suppl. (New York: McGraw-Hill) Shunk F A (ed) 1964 Constitution of Binary Alloys 2nd Suppl. (New York: McGraw-Hill) Moffatt W G (ed) Handbook of Binary Phase Diagrams (Schenectady, NY: Genum)
77. The information on the phase diagrams has been drawn from the compilations of Hansen M and Anderko K 1958 Constitution of Binary Alloys (New York: McGraw-Hill) Elliot R P (ed) 1961 Constitution of Binary Alloys 1st Suppl. (New York: McGraw-Hill) Shunk F A (ed) 1964 Constitution of Binary Alloys 2nd Suppl. (New York: McGraw-Hill) Moffatt W G (ed) Handbook of Binary Phase Diagrams (Schenectady, NY: Genum)
78. The information on the phase diagrams has been drawn from the compilations of Hansen M and Anderko K 1958 Constitution of Binary Alloys (New York: McGraw-Hill) Elliot R P (ed) 1961 Constitution of Binary Alloys 1st Suppl. (New York: McGraw-Hill) Shunk F A (ed) 1964 Constitution of Binary Alloys 2nd Suppl. (New York: McGraw-Hill) Moffatt W G (ed) Handbook of Binary Phase Diagrams (Schenectady, NY: Genum)
79. Raybaud P, Kresse G, Hafner J and Toulhoat H 1997 at press