Low-energy polymeric phases of alanates

Physical Review Letters

Volumn 110, Issue 13, 2013, Pages

  Huan, Tran Doan ^a   Amsler, Maximilian ^a   Marques, Miguel A L ^b,c   Botti, Silvana ^b,c   Willand, Alexander ^a   Goedecker, Stefan ^a  

^a UNIVERSITY OF BASEL   (Switzerland)

^b UNIVERSITÉ DE LYON   (France)

^c UNIVERSITÉ LYON 1   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ALANATES; LOW ENERGY STRUCTURES; LOW TEMPERATURES; METAL CATION; POLYMERIC PHASIS;

LOW POWER ELECTRONICS;

POLYMERS;

EID: 84875460340     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.110.135502     Document Type: Article

References (51)

1. L. Schlapbach and A. Züttel, Nature (London) 414, 353 (2001). NATUAS 0028-0836 10.1038/35104634 (Pubitemid 33097818)
2. T. K. Mandal and D. H. Gregory, Annu. Rep. Prog. Chem., Sect. A 105, 21 (2009). APCCDO 0260-1818 10.1039/b818951j
3. B. C. Hauback, H. W. Brinks, and H. Fjellvåg, J. Alloys Compd. 346, 184 (2002). JALCEU 0925-8388 10.1016/S0925-8388(02)00517-0 (Pubitemid 35264369)
4. O. M. Løvvik, S. M. Opalka, H. W. Brinks, and B. C. Hauback, Phys. Rev. B 69, 134117 (2004). PRBMDO 0163-1829 10.1103/PhysRevB.69.134117
5. B. C. Hauback, H. W. Brinks, C. M. Jensen, K. Murphy, and A. J. Maeland, J. Alloys Compd. 358, 142 (2003). JALCEU 0925-8388 10.1016/S0925-8388(03)00136-1
6. B. C. Wood and N. Marzari, Phys. Rev. Lett. 103, 185901 (2009); PRLTAO 0031-9007 10.1103/PhysRevLett.103.185901
7. B. C. Wood N. Marzari Phys. Rev. Lett. 104, 019901(E) (2010). PRLTAO 0031-9007 10.1103/PhysRevLett.104.019901
8. B. C. Hauback, H. W. Brinks, R. H. Heyn, R. Blom, and H. Fjellvåg, J. Alloys Compd. 394, 35 (2005). JALCEU 0925-8388 10.1016/j.jallcom.2004.10.028 (Pubitemid 40556521)
9. M. Fichtner, J. Engel, O. Fuhr, A. Gloss, O. Rubner, and R. Ahlrichs, Inorg. Chem. 42, 7060 (2003). INOCAJ 0020-1669 10.1021/ic034160y
10. O. M. Løvvik and P. N. Molin, Phys. Rev. B 72, 073201 (2005). PRBMDO 1098-0121 10.1103/PhysRevB.72.073201 (Pubitemid 43406207)
11. M. Palumbo, F. J. Torres, J. R. Ares, C. Pisani, J. F. Fernandez, and M. Baricco, CALPHAD: Comput. Coupling Phase Diagrams Thermochem. 31, 457 (2007). CCCTD6 0364-5916 10.1016/j.calphad.2007.04.005 (Pubitemid 47552754)
12. C. Wolverton and V. Ozolins, Phys. Rev. B 75, 064101 (2007). PRBMDO 1098-0121 10.1103/PhysRevB.75.064101
13. B. Bogdanovic and M. Schwickardi, J. Alloys Compd. 253-254, 1 (1997). JALCEU 0925-8388 10.1016/S0925-8388(96)03049-6
14. A. Zaluska, L. Zaluski, and J. O. Ström-Olsen, J. Alloys Compd. 298, 125 (2000). JALCEU 0925-8388 10.1016/S0925-8388(99)00666-0 (Pubitemid 32212885)
15. S. M. Opalka and D. L. Anton, J. Alloys Compd. 356-357, 486 (2003). JALCEU 0925-8388 10.1016/S0925-8388(03)00364-5
16. H. Morioka, K. Kakizaki, S.-C. Chung, and A. Yamada, J. Alloys Compd. 353, 310 (2003). JALCEU 0925-8388 10.1016/S0925-8388(02)01307-5
17. P. Vajeeston, P. Ravindran, A. Kjekshus, and H. Fjellvåg, J. Alloys Compd. 363, L8 (2004). JALCEU 0925-8388 10.1016/S0925-8388(03)00477-8
18. A. Pommerin, A. Wosylus, M. Felderhoff, F. Schüth, and C. Weidenthaler, Inorg. Chem. 51, 4143 (2012). INOCAJ 0020-1669 10.1021/ic202492v
19. M. Amsler, J. A. Flores-Livas, T. D. Huan, S. Botti, M. A. L. Marques, and S. Goedecker, Phys. Rev. Lett. 108, 205505 (2012). PRLTAO 0031-9007 10.1103/PhysRevLett.108.205505
20. J. K. Kang, J. Y. Lee, R. P. Muller, and W. A. Goddard, J. Chem. Phys. 121, 10 623 (2004). JCPSA6 0021-9606 10.1063/1.1795731 (Pubitemid 40001607)
21. T. N. Dymova, D. P. Aleksandrov, V. N. Konoplev, T. A. Silina, and A. S. Sizareva, Russ. J. Coord. Chem. 20, 263 (1994). RJCCEY 1070-3284
22. T. N. Dymova, D. P. Aleksandrov, V. N. Konoplev, T. A. Silina, and A. S. Sizareva, Russ. J. Coord. Chem. 20, 279 (1994). RJCCEY 1070-3284
23. O. M. Løvvik and O. Swang, J. Mater. Res. 20, 3199 (2005). JMREEE 0884-2914 10.1557/jmr.2005.0397 (Pubitemid 43078254)
24. P. Vajeeston, P. Ravindran, A. Kjekshus, and H. Fjellvåg, Phys. Rev. B 69, 020104 (2004). PRBMDO 0163-1829 10.1103/PhysRevB.69.020104
25. E. Rönnebro, D. Noréus, K. Kadir, A. Reiser, and B. Bogdanovic, J. Alloys Compd. 299, 101 (2000). JALCEU 0925-8388 10.1016/S0925-8388(99)00665-9 (Pubitemid 30556568)
26. M. Fichtner, C. Frommen, and O. Fuhr, Inorg. Chem. 44, 3479 (2005). INOCAJ 0020-1669 10.1021/ic048291q (Pubitemid 40758073)
27. M. Mamatha, B. Bogdanovic, M. Felderhoff, A. Pommerin, W. Schmidt, F. Schuth, and C. Weidenthaler, J. Alloys Compd. 407, 78 (2006). JALCEU 0925-8388 10.1016/j.jallcom.2005.06.069 (Pubitemid 41827849)
28. T. N. Dymova, V. N. Konoplev, A. S. Sizareva, and D. P. Aleksandrov, Russ. J. Coord. Chem. 26, 531 (2000). RJCCEY 1070-3284
29. A. Klaveness, P. Vajeeston, P. Ravindran, H. Fjellvåg, and A. Kjekshus, J. Alloys Compd. 433, 225 (2007). JALCEU 0925-8388 10.1016/j.jallcom.2006.06.047 (Pubitemid 46412902)
30. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964). PHRVAO 0031-899X 10.1103/PhysRev.136.B864
31. W. Kohn and L. Sham, Phys. Rev. 140, A1133 (1965). PHRVAO 0031-899X 10.1103/PhysRev.140.A1133
32. X. Gonze, Comput. Phys. Commun. 180, 2582 (2009). CPHCBZ 0010-4655 10.1016/j.cpc.2009.07.007
33. X. Gonze, Z. Kristallogr. 220, 558 (2005). ZEKRDZ 0044-2968 10.1524/zkri.220.5.558.65066 (Pubitemid 40778240)
34. X. Gonze and C. Lee, Phys. Rev. B 55, 10355 (1997). PRBMDO 0163-1829 10.1103/PhysRevB.55.10355
35. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
36. C. Hartwigsen, S. Goedecker, and J. Hutter, Phys. Rev. B 58, 3641 (1998). PRBMDO 0163-1829 10.1103/PhysRevB.58.3641
37. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976). PRBMDO 0163-1829 10.1103/PhysRevB.13.5188
38. J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, Phys. Rev. Lett. 100, 136406 (2008). PRLTAO 0031-9007 10.1103/PhysRevLett.100.136406 (Pubitemid 351503187)
39. S. Goedecker, J. Chem. Phys. 120, 9911 (2004). JCPSA6 0021-9606 10.1063/1.1724816
40. M. Amsler and S. Goedecker, J. Chem. Phys. 133, 224104 (2010). JCPSA6 0021-9606 10.1063/1.3512900
41. W. Hellmann, R. G. Hennig, S. Goedecker, C. J. Umrigar, B. Delley, and T. Lenosky, Phys. Rev. B 75, 085411 (2007). PRBMDO 1098-0121 10.1103/PhysRevB.75. 085411
42. S. Roy, S. Goedecker, M. J. Field, and E. Penev, J. Phys. Chem. B 113, 7315 (2009). JPCBFK 1520-6106 10.1021/jp8106793
43. K. Bao, S. Goedecker, K. Koga, F. Lançon, and A. Neelov, Phys. Rev. B 79, 041405 (2009). PRBMDO 1098-0121 10.1103/PhysRevB.79.041405
44. A. Willand, M. Gramzow, S. Alireza Ghasemi, L. Genovese, T. Deutsch, K. Reuter, and S. Goedecker, Phys. Rev. B 81, 201405 (2010). PRBMDO 1098-0121 10.1103/PhysRevB.81.201405
45. S. De, A. Willand, M. Amsler, P. Pochet, L. Genovese, and S. Goedecker, Phys. Rev. Lett. 106, 225502 (2011). PRLTAO 0031-9007 10.1103/PhysRevLett.106. 225502
46. M. Amsler, J. A. Flores-Livas, L. Lehtovaara, F. Balima, S. A. Ghasemi, D. Machon, S. Pailhès, A. Willand, D. Caliste, S. Botti, A. San Miguel, S. Goedecker, and M. A. L. Marques, Phys. Rev. Lett. 108, 065501 (2012). PRLTAO 0031-9007 10.1103/PhysRevLett.108.065501
47. J. A. Flores-Livas, M. Amsler, T. J. Lenosky, L. Lehtovaara, S. Botti, M. A. L. Marques, and S. Goedecker, Phys. Rev. Lett. 108, 117004 (2012). PRLTAO 0031-9007 10.1103/PhysRevLett.108.117004
48. See Supplemental Material at http://link.aps.org/supplemental/10.1103/ PhysRevLett.110.135502 for additional information reported in this work.
49. A. R. Akbarzadeh, C. Wolverton, and V. Ozolins, Phys. Rev. B 79, 184102 (2009). PRBMDO 1098-0121 10.1103/PhysRevB.79.184102
50. A. Peles, J. A. Alford, Z. Ma, L. Yang, and M. Y. Chou, Phys. Rev. B 70, 165105 (2004). PRBMDO 1098-0121 10.1103/PhysRevB.70.165105 (Pubitemid 40100449)
51. L. Hedin, Phys. Rev. 139, A796 (1965). PHRVAO 0031-899X 10.1103/PhysRev.139.A796