Spin-polarized electronic structure for the layered two-dimensional [FeII (TCNE) (NCMe) 2] [FeIII Cl4] organic-based magnet

Physical Review B - Condensed Matter and Materials Physics

Volumn 80, Issue 6, 2009, Pages

  Shum, William W ^a   Epstein, Arthur J ^b   Miller, Joel S ^a  

^a UNIVERSITY OF UTAH   (United States)

^b OHIO STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 70249142114     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.80.064403     Document Type: Article

References (53)

1. J. S. Miller, Adv. Mater. 2, 98 (1990). 10.1002/adma.19900020207
2. V. I. Ovcharenko and R. Z. Sagdeev, Russ. Chem. Rev. 68, 345 (1999) 10.1070/RC1999v068n05ABEH000513
3. M. Kinoshita, Philos. Trans. R. Soc. London, Ser. A 357, 2855 (1999) 10.1098/rsta.1999.0471
4. J. S. Miller and A. J. Epstein, Angew. Chem., Int. Ed. Engl. 33, 385 (1994) 10.1002/anie.199403851
5. J. S. Miller and A. J. Epstein, Chem. Eng. News 73, 30 (1995)
6. S. J. Blundell and F. L. Pratt, J. Phys.: Condens. Matter 16, R771 (2004). 10.1088/0953-8984/16/24/R03
7. J. M. Manriquez, G. T. Yee, R. S. McLean, A. J. Epstein, and J. S. Miller, Science 252, 1415 (1991) 10.1126/science.252.5011.1415
8. J. S. Miller and A. J. Epstein, Chem. Commun. (Cambridge) 1998, 1319.
9. J. Zhang, J. S. Miller, C. Vazquez, P. Zhou, W. B. Brinckerhoff, and A. J. Epstein, ACS Symp. Ser. 644, 311 (1996). 10.1021/bk-1996-0644.ch021
10. K. I. Pokhodnya, A. J. Epstein, and J. S. Miller, Adv. Mater. 12, 410 (2000) 10.1002/(SICI)1521-4095(200003)12:6<410::AID-ADMA410>3.0.CO;2-B
11. K. I. Pokhodnya, D. Pejakovic, A. J. Epstein, and J. S. Miller, Phys. Rev. B 63, 174408 (2001). 10.1103/PhysRevB.63.174408
12. G. Du, J. Joo, A. J. Epstein, and J. S. Miller, J. Appl. Phys. 73, 6566 (1993). 10.1063/1.352565
13. C. Tengstedt, M. P. de Jong, A. Kanciurzewska, E. Carlegrim, and M. Fahlman, Phys. Rev. Lett. 96, 057209 (2006). 10.1103/PhysRevLett.96.057209
14. V. N. Prigodin, N. P. Raju, K. I. Pokhodnya, J. S. Miller, and A. J. Epstein, Adv. Mater. 14, 1230 (2002). 10.1002/1521-4095(20020903)14:17<1230:: AID-ADMA1230>3.0.CO;2-5
15. J. Zhang, J. Ensling, V. Ksenofontov, P. Gütlich, A. J. Epstein, and J. S. Miller, Angew. Chem., Int. Ed. 37, 657 (1998). 10.1002/(SICI)1521- 3773(19980316)37:5<657::AID-ANIE657>3.0.CO;2-L
16. K. I. Pokhodnya, M. Bonner, J.-H. Her, P. W. Stephens, and J. S. Miller, J. Am. Chem. Soc. 128, 15592 (2006). 10.1021/ja066744f
17. D. Haskel, Z. Islam, J. Lang, C. Kmety, G. Srajer, K. I. Pokhodnya, A. J. Epstein, and J. S. Miller, Phys. Rev. B 70, 054422 (2004). 10.1103/PhysRevB.70. 054422
18. J.-W. Yoo, V. N. Prigodin, W. W. Shum, K. I. Pokhodnya, J. S. Miller, and A. J. Epstein, Phys. Rev. Lett. 101, 197206 (2008). 10.1103/PhysRevLett.101. 197206
19. C. Felser, G. H. Fecher, and B. Balke, Angew. Chem., Int. Ed. 46, 668 (2007). 10.1002/anie.200601815
20. A. N. Caruso, K. I. Pokhodnya, W. W. Shum, W. Y. Ching, B. Anderson, M. T. Bremer, E. Vescovo, P. Rulis, A. J. Epstein, and J. S. Miller, Phys. Rev. B 79, 195202 (2009). 10.1103/PhysRevB.79.195202
21. The conductivity is ≤ 10-10 S/cm, J.-W. Yoo, A. J. Epstein, and J. S. Miller (unpublished).
22. K. P. Kämper, W. Schmitt, G. Güntherodt, R. J. Gambino, and R. Ruf, Phys. Rev. Lett. 59, 2788 (1987) 10.1103/PhysRevLett.59.2788
23. R. A. de Groot, F. M. Mueller, P. G. van Engen, and K. H. J. Buschow, Phys. Rev. Lett. 50, 2024 (1983) 10.1103/PhysRevLett.50.2024
24. L. Chioncel, H. Allmaier, E. Arrigoni, A. Yamasaki, M. Daghofer, M. I. Katsnelson, and A. I. Lichtenstein, Phys. Rev. B 75, 140406 (R) (2007) 10.1103/PhysRevB.75.140406
25. J. M. Coey and M. Venkatesan, J. Appl. Phys. 91, 8345 (2002). 10.1063/1.1447879
26. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964) 10.1103/PhysRev.136.B864
27. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965) 10.1103/PhysRev.140. A1133
28. Vienna ab initio simulation package (VASP) version 4.6. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996) 10.1016/0927-0256(96)00008-0
29. G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996). 10.1103/PhysRevB.54.11169
30. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994). 10.1103/PhysRevB.50. 17953
31. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976) 10.1103/PhysRevB.13.5188
32. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). 10.1103/PhysRevB.59.1758
33. I. V. Solovyev, P. H. Dederichs, and V. I. Anisimov, Phys. Rev. B 50, 16861 (1994) 10.1103/PhysRevB.50.16861
34. A. B. Shick, A. I. Liechtenstein, and W. E. Pickett, Phys. Rev. B 60, 10763 (1999). 10.1103/PhysRevB.60.10763
35. S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. P. Sutton, Phys. Rev. B 57, 1505 (1998). 10.1103/PhysRevB.57.1505
36. Z. Zhang and S. Satpathy, Phys. Rev. B 44, 13319 (1991) 10.1103/PhysRevB.44.13319
37. V. I. Anisimov, I. S. Elfimov, N. Hamada, and K. Terakura, Phys. Rev. B 54, 4387 (1996) 10.1103/PhysRevB.54.4387
38. G. Rollmann, P. Entel, A. Rohrbach, and J. Hafner, Phase Transitions 78, 251 (2005) 10.1080/01411590412331316546
39. N. P. Raju, T. Savrin, V. N. Prigodin, K. I. Pokhodnya, J. S. Miller, and A. J. Epstein, J. Appl. Phys. 93, 6799 (2003) 10.1063/1.1556120
40. S. K. Khanna, A. A. Bright, A. F. Garito, and A. J. Heeger, Phys. Rev. B 10, 2139 (1974) 10.1103/PhysRevB.10.2139
41. A. J. Epstein, S. Etemad, A. F. Garito, and A. J. Heeger, Phys. Rev. B 5, 952 (1972). 10.1103/PhysRevB.5.952
42. GAUSSIAN 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford, CT, 2004.
43. A. D. Becke, Phys. Rev. A 38, 3098 (1988) 10.1103/PhysRevA.38.3098
44. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988) 10.1103/PhysRevB.37.785
45. A. D. Becke, J. Chem. Phys. 98, 5648 (1993). 10.1063/1.464913
46. R. Ditchfield, W. J. Hehre, and J. A. Pople, J. Chem. Phys. 54, 724 (1971) 10.1063/1.1674902
47. A. Schafer, C. Huber, and R. J. Ahlrichs, J. Chem. Phys. 100, 5829 (1994). 10.1063/1.467146
48. L. Noodleman, J. Chem. Phys. 74, 5737 (1981) 10.1063/1.440939
49. L. Noodlemann and E. R. Davidson, Chem. Phys. 109, 131 (1986). 10.1016/0301-0104(86)80192-6
50. L. Noodleman, D. A. Case, and A. Aizman, J. Am. Chem. Soc. 110, 1001 (1988). 10.1021/ja00212a003
51. J. J. Novoa, J. Ribas-Arino, W. W. Shum, and J. S. Miller, Inorg. Chem. 46, 103 (2007). 10.1021/ic0611037
52. J. E. Carpenter and F. Weinhold, J. Mol. Struct.: THEOCHEM 169, 41 (1988). 10.1016/0166-1280(88)80248-3
53. See EPAPS Document No. E-PRBMDO-80-071926 for supplementary materials. For more information on EPAPS, see http://www.aip.org/pubservs/epaps.html.