Periodic density functional theory study of spin crossover in the cesium iron hexacyanochromate prussian blue analog

Journal of Chemical Physics

Volumn 130, Issue 1, 2009, Pages

  Wojdeł, Jacek C ^a,b   Moreira, Ib́rio De P R ^a   Illas, Francesc ^a  

^a UNIVERSITY OF BARCELONA   (Spain)

^b INSTITUT DE CIÈNCIA DE MATERIALS DE BARCELONA ICMAB CSIC   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

CESIUM; CHROMIUM; CRYSTAL ATOMIC STRUCTURE; CRYSTAL STRUCTURE; ELECTRIC NETWORK ANALYSIS; ELECTRONIC STRUCTURE; EXPERIMENTS; IRON ANALYSIS; LATTICE CONSTANTS; PERIODIC STRUCTURES; PLASMAS; SPIN DYNAMICS;

ATOMIC STRUCTURES; CORRELATION POTENTIALS; ENERGY DIFFERENCES; ENTROPIC CONTRIBUTIONS; GENERALIZED GRADIENT APPROXIMATIONS; HIGH SPINS; HIGH TEMPERATURES; HYBRID DENSITY FUNCTIONAL THEORIES; HYBRID EXCHANGES; LOW TEMPERATURE CRYSTAL STRUCTURES; PERIODIC DENSITIES; PERIODIC DENSITY FUNCTIONAL THEORIES; PRUSSIAN BLUE ANALOGS; SPIN CONFIGURATIONS; SPIN CROSSOVERS; STRUCTURAL ORIGINS; THEORETICAL ANALYSES; UNIT CELLS;

DENSITY FUNCTIONAL THEORY;

EID: 58149525485     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3046686     Document Type: Article

References (43)

1. A. Bleuzen, V. Escax, A. Ferrier, F. Villain, M. Verdaguer, P. Munschm, and J. -P. Itie, Angew. Chem., Int. Ed. 1433-7851 10.1002/anie.200460086 43, 3728 (2004).
2. M. Jayalakshmi and F. Scholz, J. Power Sources 0378-7753 10.1016/S0378-7753(99)00488-7 87, 212 (2000).
3. A. Johansson, E. Widenkvist, J. Lu, M. Boman, and U. Jansson, Nano Lett. 1530-6984 10.1021/nl050964u 5, 1603 (2005).
4. P. J. Kulesza, M. A. Malik, K. Miecznikowski, A. Wolkiewicz, S. Zamponi, M. Berrettoni, and R. Marassi, J. Electrochem. Soc. 0013-4651 10.1149/1.1836374 143, L10 (1996).
5. J. G. Moore, E. J. Lochner, C. Ramsey, N. S. Dalal, and A. E. Stiegman, Angew. Chem., Int. Ed. 1433-7851 10.1002/anie.200250409 42, 2741 (2003).
6. M. Taguchi, K. Yamada, K. Suzuki, O. Sato, and Y. Einaga, Chem. Mater. 17, 4554 (2005).
7. S. -I. Ohkoshi, Y. Abe, A. Fujishima, and K. Hashimoto, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.82.1285 82, 1285 (1999).
8. W. Kosaka, K. Nomura, K. Hashimoto, and S. -I. Ohkoshi, J. Am. Chem. Soc. 127, 8590 (2005). 0002-7863
9. D. Papanikolaou, W. Kosaka, S. Margadonna, H. Kagi, S. -I. Ohkoshi, and K. Prassides, J. Phys. Chem. C 1932-7447 10.1021/jp068885+ 111, 8086 (2007).
10. D. Papanikolaou, S. Margadonna, W. Kosaka, S. -I. Ohkoshi, M. Brunelli, and K. Prassides, J. Am. Chem. Soc. 128, 8358 (2006). 0002-7863
11. B. Le Guennic, S. Borshch, and V. Robert, Inorg. Chem. 46, 11106 (2007). 0020-1669
12. I. de P. R. Moreira and F. Illas, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b515732c 8, 1645 (2006).
13. M. W. Haverkort, Z. Hu, J. C. Cezar, T. Burnus, H. Hartmann, M. Reuther, C. Zobel, T. Lorenz, A. Tanaka, N. B. Brookes, H. H. Hsieh, H. -J. Lin, C. T. Chen, and L. H. Tjeng, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.97.176405 97, 176405 (2006).
14. K. R. Dunbar and R. A. Heintz, Prog. Inorg. Chem. 45, 283 (1997). 0079-6379
15. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 0163-1829 10.1103/PhysRevB.46.6671 46, 6671 (1992).
16. S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. P. Sutton, Phys. Rev. B 0163-1829 10.1103/PhysRevB.57.1505 57, 1505 (1998).
17. P. E. Blöchl, Phys. Rev. B 0163-1829 10.1103/PhysRevB.50.17953 50, 17953 (1994).
18. G. Kresse and D. Joubert, Phys. Rev. B 0163-1829 10.1103/PhysRevB.59.1758 59, 1758 (1999).
19. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
20. M. A. Korotin, V. I. Anisimov, D. I. Khomskii, and G. A. Sawatzky, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.80.4305 80, 4305 (1998).
21. D. J. Huang, H. -T. Jeng, C. F. Chang, G. Y. Guo, J. Chen, W. P. Wu, S. C. Chung, S. G. Shyu, C. C. Wu, H. -J. Lin, and C. T. Chen, Phys. Rev. B 0163-1829 10.1103/PhysRevB.66.174440 66, 174440 (2002).
22. J. C. Wojde, I. de P. R. Moreira, S. T. Bromley, and F. Illas, J. Chem. Phys. 0021-9606 10.1063/1.2824966 128, 044713 (2008).
23. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 0021-9606 10.1063/1.1564060 118, 8207 (2003).
24. J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 0021-9606 10.1063/1.2204597 124, 219906 (2006).
25. F. Cor̀, M. Alfredsson, G. Mallia, D. S. Middlemiss, W. C. Mackrodt, R. Dovesi, and R. Orlando, Struct. Bonding (Berlin) 113, 171 (2004).
26. F. Illas and R. L. Martin, J. Chem. Phys. 0021-9606 10.1063/1.475636 108, 2519 (1998).
27. D. Muoz, N. M. Harrison, and F. Illas, Phys. Rev. B 0163-1829 10.1103/PhysRevB.69.085115 69, 085115 (2004).
28. R. Caballol, O. Castell, F. Illas, J. P. Malrieu, and I. P. R. Moreira, J. Phys. Chem. A 1089-5639 10.1021/jp9711757 101, 7860 (1997).
29. F. Cora, Mol. Phys. 0026-8976 10.1080/00268970500179651 103, 2483 (2005).
30. F. Cora, M. Alfredsson, G. Mallia, D. S. Middlemiss, W. C. Mackrodt, R. Dovesi, and R. Orlando, Struct. Bonding (Berlin) 113, 171 (2004).
31. M. Alfredsson, G. D. Price, C. R. A. Catlow, S. C. Parker, R. Orlando, and J. P. Brodholt, Phys. Rev. B 0163-1829 10.1103/PhysRevB.70.165111 70, 165111 (2004).
32. I. Ciofini, F. Illas, and C. Adamo, J. Chem. Phys. 0021-9606 10.1063/1.1642592 120, 3811 (2004).
33. I. de P. R. Moreira, F. Illas, and R. L. Martin, Phys. Rev. B 0163-1829 10.1103/PhysRevB.65.155102 65, 155102 (2002).
34. R. L. Martin and F. Illas, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.79.1539 79, 1539 (1997).
35. C. Franchini, V. Bayer, R. Podloucky, J. Paier, and G. Kresse, Phys. Rev. B 0163-1829 10.1103/PhysRevB.72.045132 72, 045132 (2005).
36. K. Terakura, T. Oguchi, A. R. Williams, and J. Klüber, Phys. Rev. B 0163-1829 10.1103/PhysRevB.30.4734 30, 4734 (1984).
37. Z. -X. Shen, R. S. List, D. S. Dessau, B. O. Wells, O. Jepsen, A. J. Arko, R. Barttlet, C. K. Shih, F. Parmigiani, J. C. Huang, and P. A. P. Lindberg, Phys. Rev. B 0163-1829 10.1103/PhysRevB.44.3604 44, 3604 (1991).
38. H. Sawada, Y. Morikawa, K. Terakura, and N. Hamada, Phys. Rev. B 0163-1829 10.1103/PhysRevB.56.12154 56, 12154 (1997).
39. M. B. Robin, Inorg. Chem. 0020-1669 10.1021/ic50002a028 1, 337 (1962).
40. G. Kresse and J. Furthmüller, Phys. Rev. B 0163-1829 10.1103/PhysRevB.54.11169 54, 11169 (1996).
41. R. F. W. Bader, Atoms in Molecules: A Quantum Theory (Oxford University Press, New York, 1990).
42. G. Henkelman, A. Arnaldsson, and H. Jonsson, Comput. Mater. Sci. 0927-0256 10.1016/j.commatsci.2005.04.010 36, 354 (2006).
43. See EPAPS Document No. E-JCPSA6-129-042848. The EPAPS reports experimental and calculated structures for the HT and LT phase and spin densities for the LS and HT solutions at the LT and HT structures, respectively. For more information on EPAPS, see http://www.aip.org/pubservs/epaps.html.