Prediction of thermodynamic stability and electronic structure of novel ternary lanthanide hydrides

Journal of Materials Chemistry

Volumn 16, Issue 12, 2006, Pages 1154-1160

  Jaroń, Tomasz ^a,b   Grochala, Wojciech ^a,c   Hoffmann, Roald ^b  

^a UNIVERSITY OF WARSAW   (Poland)

^b Cornell University ^*  (United States)

^c UNIVERSITY OF WARSAW   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

BAND STRUCTURE; CESIUM COMPOUNDS; ELECTRONIC PROPERTIES; MAGNETIC PROPERTIES; MAGNETIZATION; PHONONS; THERMODYNAMIC STABILITY;

ELECTRONIC BAND STRUCTURES; PHONON DISPERSION; TERNARY LANTHANIDE HYDRIDES;

RARE EARTH ELEMENTS;

EID: 33644970042     PISSN: 09599428     EISSN: 13645501     Source Type: Journal    
DOI: 10.1039/b514773e     Document Type: Article

References (66)

1. X. Chen S. Lim C. E. Plenik S. Liu B. Du E. A. Meyers S. G. Shore Inorg. Chem. 2004 43 692 698
2. R. Andreu D. Pletcher Electrochim. Acta 2003 48 1065 1071
3. G. Auffermann Z. Anorg. Allg. Chem. 2002 628 1615 1618
4. W. Grochala P. P. Edwards Chem. Rev. 2004 104 1283 1315
5. S. Harder Angew. Chem., Int. Ed. 2004 43 2714 2718
6. F. Gingl K. Yvon P. Fischer J. Alloys Compd. 1993 201 105 107
7. B. Huang K. Yvon P. Fischer J. Alloys Compd. 1995 227 116 120
8. B. Bertheville H. Kohlmann D. Sheptyakov K. Yvon J. Alloys Compd. 2003 356 128 132
9. iii (R = 1.020 Å) are nearly of the same size
10. W. J. Evans N. T. Allen J. W. Ziller J. Am. Chem. Soc. 2001 123 7927 7928
11. F. Gingl T. Vogt E. Akiba K. Yvon J. Alloys Compd. 1999 282 125 129
12. W. Bronger L. Breil Z. Anorg. Allg. Chem. 1997 623 119 121
13. B. Bertheville T. Herrmannsdoerfer K. Yvon J. Alloys Compd. 2001 325 13 16
14. G. Q. Wu R. Hoppe Z. Anorg. Allg. Chem. 1983 504 55 59
15. G. Q. Wu R. Hoppe Z. Anorg. Allg. Chem. 1984 514 99 106
16. S. H. Wang S. M. Luo H. A. Eick J. Less-Common Met. 1989 149 55 61
17. M. D. Segall P. L. D. Lindan M. J. Probert C. J. Pickard P. J. Hasnip S. J. Clark M. C. Payne J. Phys.: Condens. Matter 2002 14 2717 2744
18. G. Kresse J. Furthmüller Phys. Rev. B 1996 54 11169 11196
19. G. Kresse J. Furthmüller Comput. Mater. Sci. 1996 6 15 50
20. G. Kresse D. Joubert Phys. Rev. B 1999 59 1758 1775
21. K. Parliński, Software Phonon, Cracow (2001), as implemented in MedeA 1.8, by Materials Design (2003)
22. K. Parliński Z. Q. Li Y. Kawazoe Phys. Rev. Lett. 1997 78 4063 4066
23. G. Meyer Naturwissenschaften 1978 65 258 258
24. G. Schilling C. Kunert T. Schleid G. Meyer Z. Anorg. Allg. Chem. 1992 618 7 12
25. T. Schleid G. Meyer Z. Kristallogr. 1994 209 826 826
26. E. Wimmer Mater. Sci. - Poland 2005 23 325 345
27. E. Zintl A. Harder Z. Phys. Chem., Abt. B 1931 14 265 284
28. C. E. Messer P. C. Gianoukos J. Less-Common Met. 1968 15 377 383
29. J. E. Bonnet J. N. Daou J. Appl. Phys. 1977 48 964 968
30. J. E. Bonnet J. N. Daou J. Phys. Chem. 1962 66 148 151
31. 4
32. N. W. Ashcroft and N. D. Mermin, Solid State Physics, Holt, Rinehart and Winston, New York, 1976, p. 308-309
33. A. Delin L. Fast B. Johansson J. M. Wills O. Eriksson Phys. Rev. Lett. 1997 79 4637 4640
34. W. M. Temmerman Z. Szotek A. Svane P. Strange H. Winter A. Delin B. Johansson O. Eriksson L. Fast J. M. Wills Phys. Rev. Lett. 1999 83 3900 3903
35. W. Grochala R. Hoffmann Angew. Chem., Int. Ed. 2001 40 2743 2781
36. W. Grochala J. Mol. Model. 2005 11 323 329
37. J. Feng W. Grochala T. Jaroń R. Hoffmann A. Bergara N. W. Ashcroft Phys. Rev. Lett.
38. M. Martinez-Canales A. Bergara J. Feng W. Grochala J. Phys. Chem. Solids
39. 2) and from the smaller force constant for stretching of ionic Yb-H bonds than of strong H-H ones (by a factor of ∼2.5)
40. 4 chemical formula in the unit cell of this compound (Z = 2)
41. R. S. Liu P. P. Edwards S. F. Hu D. A. Jefferson Y. T. Huang S. F. Wu M. J. Tsai J. Electron. Mater. 1993 22 1199 1203
42. D. Meddeb S. Charfi-Kaddour M. Heritier R. Bennaceur Physica C 2004 408-410 152 153
43. J. Halbritter J. Supercond. 2003 16 833 841
44. M. S. Osofsky R. J. Soulen J. H. Claassen G. Trotter H. Kim J. Horwitz Phys. Rev. B 2002 66
45. J. H. Jung S. A. Seo T. W. Noh P. A. Sharma N. Hur S. W. Cheong Solid State Commun. 2003 126 175 179
46. J. Bardeen L. N. Cooper J. R. Schrieffer Phys. Rev. 1957 108 1175 1204
47. T. Skośkiewicz Phys. Status Solidi A 1972 11 K123
48. B. Stritzker Z. Phys. 1972 257 1 8
49. J. E. Schirber J. M. Mintz W. Wall Solid State Commun. 1984 52 837 838
50. H. Hemmes A. Driessen R. Griessen M. Gupta Phys. Rev. B 1989 39 4110 4118
51. T. Skośkiewicz A. W. Szafrański W. Bujnowski B. Baranowski J. Phys. C 1974 7 2670 2676
52. M. Yussouff B. K. Rao P. Jena Solid State Commun. 1995 94 549 553
53. B. M. Klein R. E. Cohen Phys. Rev. B 1992 45 12405 12414
54. δ- polarization in a palladium hydride, but the Pd-H bonding should of course be quite covalent
55. M. B. Robin P. Day Adv. Inorg. Chem. Radiochem. 1967 10 247 422
56. S. Larsson A. Klimkãns Int. J. Quantum Chem. 2000 80 713 720
57. Note, conductivity and superconductivity usually requires presence of atomic bridges between the electron-exchanging centers in the crystal structure of an extended solid. Here we postulate that, paradoxically, certain molecular hydride materials might be even better superconductors than those hydrides which contain the direct M-H-M bridges
58. 1 perturbation
59. iii (electron-doping)
60. 4 does not have any counterpart among the hydrides of Tm and Yb
61. D. T. Adroja S. K. Malik J. Magn. Magn. Mater. 1991 100 126 138
62. J. F. Herbst J. W. Wilkins Phys. Rev. B 1982 26 1689 1701
63. B. Batlogg A. Schlegel P. Wachter Physica B+C 1977 86 229 230
64. W. Y. Liang J. Phys. C 1987 20 L571 L576
65. T. Sato D. Noréus H. Takeshita U. Häussermann J. Solid State Chem. 2005 178 3385 3392
66. 4, containing light Be, and of ternary hydrides of trivalent lanthanides, are now in progress in our laboratory