Ab initio study of iron and iron hydride: II. Structural and magnetic properties of close-packed Fe and FeH

Journal of Physics Condensed Matter

Volumn 10, Issue 23, 1998, Pages 5113-5129

  Elsasser C ^a,b   Zhu, Jing ^a,d   Louie, S G ^a   Meyer, B ^b   Fahnle M ^b   Chan, C T ^c,e  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b MAX PLANCK INSTITUTE FOR INTELLIGENT SYSTEMS   (Germany)

^c IOWA STATE UNIVERSITY   (United States)

^d LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

^e HONG KONG UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Hong Kong)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0012884379     PISSN: 09538984     EISSN: None     Source Type: Journal    
DOI: 10.1088/0953-8984/10/23/013     Document Type: Article

References (62)

1. Saxena S K, Dubrovinsky L S, Häggkvist P, Cerenius Y, Shen G and Mao H K 1995 Science 269 1703
2. Yoo C S, Akella J, Campbell A J, Mao H K and Hemley R J 1995 Science 270 1473
3. Mao H K, Bassett W A and Takahashi T 1967 J. Appl. Phys. 38 272
4. Mao H K, Wu Y, Chen L C and Shu J F 1990 J. Geophys. Res. B 95 21 737
5. Landolt-Börnstein New Series 1987 Group III, vol 19a (Berlin: Springer)
6. Yoo C S, Söderlind P, Moriarty J A and Cambell A J 1996 Phys. Lett. 214A 65
7. Murayama H 1986 J. Phys. Soc. Japan 55 2834
8. Tsunoda Y, Imada S and Kunitami N 1988 J. Phys. F: Met. Phys. 18 1421
9. Tsunoda Y 1989 J. Phys.: Condens. Matter 1 10427
10. Kübler J 1981 Phys. Lett. 81A 81
11. Moruzzi V L, Marcus P M, Schwarz K and Mohn P 1986 Phys. Rev. B 34 1784
12. Moruzzi V L, Marcus P M and Pattnaik P C 1988 Phys. Rev. B 37 8003
13. Moruzzi V L, Marcus P M and Kübler J 1989 Phys. Rev. B 39 6957
14. Kübler J 1989 Solid State Commun. 72 631
15. Mryasov O N, Gubanov V A and Liechtenstein A I 1992 Phys. Rev. B 45 12 330
16. Uhl M, Sandratskii L M and Kübler J 1994 Phys. Rev. B 50 291
17. Krüger J, Kunze H-D and Schürmann E 1976 Gase und Kohlenstoff in Metallen ed E Fromm and E Gebhardt (Berlin: Springer) p 578
18. Ponyatovskii E G, Antonov V E and Belash I T 1982 Sov. Phys.-Usp. 25 596
19. Antonov V E, Belash I T, Degtyareva V F, Ponyatovskii E G and Shryaev V I 1980 Sov. Phys.-Dokl. 25 490
20. Antonov V E, Belash I T, Ponyatovskii E G, Thiessen V G and Shryaev V I 1981 Phys. Status Solidi a 65 K43
21. Antonov V E, Belash I T and Ponyatovsky E G 1982 Scr. Metall. 16 203
22. Antonov V E, Belash I T, Degtyareva V F, Ponomarev B K and Shektman V S 1989 Int. J. Hydrogen Energy 14 371
23. Badding, J V, Hemley R J and Mao H K 1991 Science 253 421
24. Choe I, Ingalls R, Brown J M, Sato-Sorensen Y and Mills R 1991 Phys. Rev. B 44 1
25. Schneider G, Baier M, Wordel R, Wagner F E, Antonov V E, Ponyatovsky E G, Kopilovskii Y and Makarov E 1991 J. Less-Common Met. 172-174 333
26. Fukai Y, Yamakata M and Yagi T 1993 Z Phys. Chem., NF 179 119
27. Fukai Y, Fukizawa A, Watanabe K and Amano M 1982 Japan. J. Appl. Phys. 21 L318
28. Stixrude L, Cohen R E and Singh D J 1994 Phys. Rev. B 50 6442
29. Stixrude L and Cohen R E 1995 Geophys. Res. Lett. 22 125
30. Stixrude L and Cohen R E 1995 Science 267 1972
31. Söderlind P, Moriarty J A and Wills J H 1996 Phys. Rev. B 53 14 063
32. Elsässer C, Zhu J, Louie S G, Fähnle M and Chan C T 1998 J. Phys.: Condens. Matter 10 5081
33. Elsässer C, Krimmel H, Fähnle M, Louie S G and Chan C T 1998 J. Phys.: Condens. Matter 10 5131
34. Moroni E G and Jarlborg T 1996 Europhys. Lett. 33 223
35. Louie S G, Ho K-M and Cohen M L 1979 Phys. Rev. B 19 1774
36. Fu C-L and Ho K-M 1983 Phys. Rev. B 28 5480
37. Elsässer C, Takeuchi N, Ho K M, Chan C T, Braun P and Fähnle M 1990 J. Phys.: Condens. Matter 2 4371
38. Andersen O K 1975 Phys. Rev. B 12 3060
39. Andersen O K and Jepsen O 1984 Phys. Rev. Lett. 53 2571
40. Hohenberg P and Kohn W 1964 Phys. Rev. 136 B864
41. Kohn W and Sham L J 1965 Phys. Rev. 140 A1133
42. Ho K M, Elsässer C, Chan C T and Fähnle M 1992 J. Phys.: Condens. Matter 4 5189
43. Vanderbilt D 1985 Phys. Rev. B 32 8412
44. Louie S G, Froyen S and Cohen M L 1982 Phys. Rev. B 26 1738
45. Chadi D J and Cohen M L 1973 Phys. Rev. B 8 5747
46. Elsässer C, Fähnle M, Chan C T and Ho K M 1994 Phys. Rev. B 49 13 975
47. Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
48. Blöchl P E, Jepsen O and Andersen O K 1994 Phys. Rev. B 49 16 223
49. Rose J H, Ferrante J and Smith J R 1981 Phys. Rev. Lett. 47 675
50. Rose J H, Smith J R, Guinea F and Ferrante J 1984 Phys. Rev. B 29 2963
51. Ceperley D M and Alder B J 1980 Phys. Rev. Lett. 45 566
52. Perdew J P and Zunger A 1981 Phys. Rev. B 23 5048
53. Perdew J P 1986 Phys. Rev. B 33 8822
54. Perdew J P 1986 Phys. Rev. B 34 7406 (erratum to [53])
55. Perdew J P and Wang Y 1986 Phys. Rev. B 33 8800
56. Becke A D 1988 Phys. Rev. A 38 3098
57. Schweizer S, Elsässer C, Hummler K and Fähnle M 1992 Phys. Rev. B 46 14 270
58. Fähnle M, Schweizer S, Elsässer C and Seeger A 1993 Computer Aided Innovation of New Materials II ed M Doyama, J Kihara, M Tanaka and R Yamamoto (Amsterdam: Elsevier)
59. Schweizer S, Elsässer C and Fähnle M 1993 Phys. Rev. B 48 14 706
60. Pfrommer B 1992 Diplomarbeit Universität Stuttgart
61. Vinet P, Ferrante J, Smith J R and Rose J H 1986 J. Phys. C: Solid State Phys. 19 L467
62. Vinet P, Rose J H, Ferrante J and Smith J R 1989 J. Phys.: Condens. Matter 1 1941