Crystal structure, electronic structure, and vibrational properties of MAlSiH (M=Ca,Sr,Ba): Hydrogenation-induced semiconductors from the AlB2 -type alloys MAlSi

Physical Review B - Condensed Matter and Materials Physics

Volumn 78, Issue 19, 2008, Pages

  Lee, Myeong H ^a   Bjorling T ^b   Hauback, B C ^c   Utsumi, T ^b   Moser, D ^b   Bull, D ^d   Noreus D ^b   Sankey, Otto F ^a   Häussermann, Ulrich ^a  

^a ARIZONA STATE UNIVERSITY   (United States)

^b STOCKHOLM UNIVERSITY   (Sweden)

^c INSTITUTE FOR ENERGY TECHNOLOGY   (Norway)

^d UNIVERSITY OF SALFORD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 57249092772     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.78.195209     Document Type: Article

References (59)

1. J. Nagamatsu, N. Nakagawa, T. Muranaka, Y. Zenitani, and J. Akimitsu, Nature (London) 410, 63 (2001). 10.1038/35065039
2. R. L. Meng, B. Lorenz, Y. S. Wang, J. Cmaidalka, Y. Y. Sun, Y. Y. Xue, J. K. Meen, and C. W. Chu, IEEE Trans. Appl. Supercond. 13, 3042 (2003). 10.1109/TASC.2003.812071
3. M. Imai, K. Nishida, T. Kimura, and H. Abe, Appl. Phys. Lett. 80, 1019 (2002). 10.1063/1.1448857
4. M. Imai, K. Nishida, T. Kimura, H. Kitazawa, H. Abe, H. Kito, and K. Yoshii, Physica C 382, 361 (2002). 10.1016/S0921-4534(02)01798-7
5. B. Lorenz, J. Lenzi, J. Cmaidalka, R. L. Meng, Y. Y. Sun, Y. Y. Xue, and C. W. Chu, Physica C 383, 191 (2002). 10.1016/S0921-4534(02)02056-7
6. B. Lorenz, J. Cmaidalka, R. L. Meng, and C. W. Chu, Phys. Rev. B 68, 014512 (2003). 10.1103/PhysRevB.68.014512
7. T. Nakagawa, M. Tokunaga, and T. Tamegai, Sci. Technol. Adv. Mater. 7, S108 (2006). 10.1016/j.stam.2006.03.011
8. S. Yamanaka, T. Otsuki, T. Ide, H. Fukuoka, R. Kumashiro, T. Rachi, K. Tanigaki, F. Guo, and K. Kobayashi, Physica C 451, 19 (2007). 10.1016/j.physc.2006.10.002
9. M. Giantomassi, L. Boeri, and G. B. Bachelet, Phys. Rev. B 72, 224512 (2005). 10.1103/PhysRevB.72.224512
10. C. S. Lue, B. X. Xie, and C. P. Fang, Phys. Rev. B 74, 014505 (2006). 10.1103/PhysRevB.74.014505
11. S. Kuroiwa, H. Sagayama, T. Kakiuchi, H. Sawa, Y. Noda, and J. Akimitsu, Phys. Rev. B 74, 014517 (2006). 10.1103/PhysRevB.74.014517
12. K. M. Sparta, R. Müller, M. Merz, G. Roth, P. Adelmann, and T. Wolf, Acta Crystallogr., Sect. B: Struct. Sci. 62, 710 (2006). 10.1107/ S0108768106025900
13. S. Kuroiwa, A. Nakashima, S. Miyahara, N. Furukawa, and J. Akimitsu, J. Phys. Soc. Jpn. 76, 113705 (2007). 10.1143/JPSJ.76.113705
14. H. J. Choi, D. Roundy, H. Sun, M. L. Cohen, and S. G. Louie, Nature (London) 418, 758 (2002). 10.1038/nature00898
15. I. I. Mazin and D. A. Papaconstantopoulos, Phys. Rev. B 69, 180512 (R) (2004). 10.1103/PhysRevB.69.180512
16. G. Q. Huang, L. F. Chen, M. Liu, and D. Y. Xing, Phys. Rev. B 69, 064509 (2004). 10.1103/PhysRevB.69.064509
17. T. Björling, D. Noréus, K. Jansson, M. Andersson, E. Leonova, M. Edén, U. Hålenius, and U. Häussermann, Angew. Chem., Int. Ed. 44, 7269 (2005). 10.1002/anie.200502090
18. J. N. Huiberts, R. Griessen, J. H. Rector, R. J. Wijnaarden, J. P. Dekker, D. G. de Groot, and N. J. Koeman, Nature (London) 380, 231 (1996). 10.1038/380231a0
19. A. T. M. van Gogh, D. G. Nagengast, E. S. Kooij, N. J. Koeman, J. H. Rector, R. Griessen, C. F. J. Flipse, and R. J. J. G. A. M. Smeets, Phys. Rev. B 63, 195105 (2001). 10.1103/PhysRevB.63.195105
20. A. F. T. Hoekstra, A. S. Roy, T. F. Rosenbaum, R. Griessen, R. J. Wijngaarden, and N. J. Koeman, Phys. Rev. Lett. 86, 5349 (2001). 10.1103/PhysRevLett.86.5349
21. T. J. Richardson, J. L. Slack, R. D. Armitage, R. Kostecki, B. Farangis, and M. D. Rubin, Appl. Phys. Lett. 78, 3047 (2001). 10.1063/1.1371959
22. K. Yvon, G. Renaudin, C. M. Wei, and M. Y. Chou, Phys. Rev. Lett. 94, 066403 (2005). 10.1103/PhysRevLett.94.066403
23. P.-E. Werner, Ark. Kemi 31, 513 (1969).
24. J. Rodriguez-Carvajal, Abstracts of the Satellite Meeting on Powder Diffraction of the XV Congress of the IUCr, Toulouse, France, 1990 (unpublished), p. 127.
25. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993) 10.1103/PhysRevB.47. 558
26. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996) 10.1103/PhysRevB.54.11169
27. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996). 10.1016/0927-0256(96)00008-0
28. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992). 10.1103/PhysRevB.45.13244
29. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990). 10.1103/PhysRevB.41.7892
30. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994) 10.1103/PhysRevB.50. 17953
31. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). 10.1103/PhysRevB.59.1758
32. K. Parlinski, Z-.Q. Li, and Y. Kawazoe, Phys. Rev. Lett. 78, 4063 (1997) 10.1103/PhysRevLett.78.4063
33. K. Parlinski, Z. Q. Li, and Y. Kawazoe, Phys. Rev. Lett. 81, 3298 (1998). 10.1103/PhysRevLett.81.3298
34. J.-J. Dong and O. F. Sankey, J. Phys.: Condens. Matter 11, 6129 (1999) 10.1088/0953-8984/11/32/305
35. J.-J. Dong and O. F. Sankey, J. Appl. Phys. 87, 958 (2000) 10.1063/1.371969
36. G. S. Nolas, C. A. Kendziora, J. Gryko, J. Dong, C. Myles, A. Poddar, and O. F. Sankey, J. Appl. Phys. 92, 7225 (2002). 10.1063/1.1523146
37. R. Heid, K.-P. Bohnen, B. Renker, P. Adelmann, T. Wolf, D. Ernst, and H. Schober, J. Low Temp. Phys. 147, 375 (2007). 10.1007/s10909-007-9325-x
38. G. Q. Huang, L. F. Chen, M. Liu, and D. Y. Xing, Phys. Rev. B 71, 172506 (2005). 10.1103/PhysRevB.71.172506
39. L. Boeri, J. S. Kim, M. Giantomassi, F. S. Razavi, S. Kuroiwa, J. Akimitsu, and R. K. Kremer, Phys. Rev. B 77, 144502 (2008). 10.1103/PhysRevB.77. 144502
40. The ABINIT code is a common project of the Université Catholique de Louvain, Corning Inc., and other contributors; http://www.abinit.org
41. X. Gonze and C. Lee, Phys. Rev. B 55, 10355 (1997) 10.1103/PhysRevB.55. 10355
42. X. Gonze, Phys. Rev. B 55, 10337 (1997). 10.1103/PhysRevB.55.10337
43. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976). 10.1103/PhysRevB.13.5188
44. U. Häussermann, F. J. Garcia-Garcia, G. P. Holland, L. L. Daeman, and V. F. Kranak (unpublished).
45. R.-D. Hoffmann and R. Pöttgen, Z. Kristallogr. 216, 127 (2001). 10.1524/zkri.216.3.127.20327
46. T. Sichla and H. Jacobs, Eur. J. Solid State Inorg. Chem. 33, 453 (1996).
47. W. Bronger, C. S. Chi, and P. Mueller, Z. Anorg. Allg. Chem. 545, 69 (1987). 10.1002/zaac.19875450208
48. M. Stange, V. Paul-Boncour, M. Latroche, A. Percheron-Guégan, O. Isnard, and V. A. Yartys, J. Alloys Compd. 404-406, 144 (2005). 10.1016/j.jallcom.2004.09.088
49. H. Wu, W. Zhou, T. J. Udovic, J. J. Rush, and T. Yildirim, Phys. Rev. B 74, 224101 (2006). 10.1103/PhysRevB.74.224101
50. E. A. Leon-Escamilla and J. D. Corbett, Chem. Mater. 18, 4782 (2006). 10.1021/cm0612191
51. I. R. Shein, N. I. Medvedeva, and A. L. Ivansivskii, J. Phys.: Condens. Matter 15, L541 (2003). 10.1088/0953-8984/15/33/105
52. Site-projected densities of states refer to spheres around the atomic sites with radii Ca=1.48, Sr=1.58, Ba=1.75, Al=1.35, Si=1.25, and H=1.1. These correspond to ionic radii for M2+ and H- and covalent radii for Al and Si.
53. A. Subedi and D. J. Singh, Phys. Rev. B 78, 045106 (2008). 10.1103/PhysRevB.78.045106
54. S. Kuroiwa, A. Q. R. Baron, T. Muranaka, R. Heid, K.-P. Bohnen, and J. Akimitsu, Phys. Rev. B 77, 140503 (R) (2008). 10.1103/PhysRevB.77.140503
55. M. H. Lee, O. F. Sankey, T. Björling, D. Moser, D. Noréus, S. F. Parker, and U. Häussermann, Inorg. Chem. 46, 6987 (2007). 10.1021/ic700722b
56. A. J. Ramirez-Cuesta, Comput. Phys. Commun. 157, 226 (2004) 10.1016/S0010-4655(03)00520-4
57. D. Champion, J. Tomkinson, and G. Kearley, Appl. Phys. A: Mater. Sci. Process. 74, S1302 (2002). 10.1007/s003390101223
58. P. C. H. Mitchell, S. F. Parker, A. J. Ramirez-Cuesta, and J. Tomkinson, Vibration Spectroscopy with Neutrons-With Applications in Chemistry, Biology, Materials Science and Catalysis, Series on Neutron Techniques and Applications Vol. 3 (World Scientific, Hackensack, NJ, 2005).
59. Typically molecular or solid-state hydrides with Al-H terminal bonds [e.g., AlH, AlH2 (C2v), AlH3 (D3h), AlH 4- (Td), and Al2 H6 (D2h) and LiAlH4 and NaAlH4] display Al-H stretches in the range between 1600 and 1950 cm-1.