Cu-based metalorganic systems: An ab initio study of the electronic structure

New Journal of Physics

Volumn 9, Issue , 2007, Pages

  Salguero, L Andrea ^a   Jeschke, Harald O ^a   Rahaman, Badiur ^b   Saha Dasgupta, Tanusri ^b   Buchsbaum, Christian ^a   Schmidt, Martin U ^a   Valentí, Roser ^a  

^a GOETHE UNIVERSITY   (Germany)

^b S N BOSE NATIONAL CENTRE FOR BASIC SCIENCES   (India)

Author keywords

[No Author keywords available]

Indexed keywords

AN AB INITIO STUDY; ANTIFERROMAGNETIC COUPLING; MICROSCOPIC MODEL; NTH ORDER MUFFIN TIN ORBITAL (NMTO);

COPPER COMPOUNDS; MICROSCOPIC EXAMINATION; ORGANOMETALLICS; QUANTUM THEORY; SYNTHESIS (CHEMICAL);

ELECTRONIC STRUCTURE;

EID: 33847048183     PISSN: 13672630     EISSN: None     Source Type: Journal    
DOI: 10.1088/1367-2630/9/1/001     Document Type: Article

References (40)

1. Kahn O and Martinez C J 1998 Science 279 44
2. Postnikov A V, Kortus J and Pederson M R 2004 Psi-k Newsletter no. 61, p 127
3. Jeschke H O, Salguero L A, Valentí R, Buchsbaum C, Schmidt M U and Wagner M 2007 C. R. Chim. at press doi: 10.1016/j.crci.2006.06.007
4. Dinnebier R, Lerner H W, Ding L, Shankland K, David W I F, Stephens P W and Wagner M 2002 Z. Anorg. Allg. Chem. 628310
5. Wolf B et al 2004 Phys. Rev. B 69 092403
6. Singh R R P, Fleury P A, Lyons K B and Sulewski P E 1989 Phys. Rev. Lett. 62 2736
7. Schmidt M U and Englert U 1996 J. Chem. Soc. Dalton Trans. 1996 2077
8. Verwer P and Leusen F J J 1998 Rev. Comput. Chem. 12 327
9. Mooij W T M, van Eijck B P, Price S L, Verwer P and Kroon J 1998 J. Comput. Chem. 19 459
10. Lommerse J P M et al 2000 Acta Cryst. B 56 697
11. Motherwell W D S et al 2002 Acta Cryst. B 58 647
12. Day G M et al 2005 Acta Cryst. B 61 511
13. Schön J C and Jansen M 2001 Z. Krist. 216 307
14. Schön J C and Jansen M 2001 Z. Krist. 216 361
15. van Eijck B P, Mooij W T M and Kroon J 2001 J. Comput. Chem. 22 805
16. Mooij W T M, van Duijnefeldt F B, van de Rijdt J G C M and van Eijck B P 1999 J. Phys. Chem. A 103 9872
17. Mooij W T M, van Eijck B P and Kroon J 1999 J. Phys. Chem. A 103 9883
18. 2005 Cambridge Structural Database (Cambridge, England: Cambridge Crystallographic Data Centre)
19. Car R and Parrinello M 1985 Phys. Rev. B 55 2471
20. 2003 Cerius2, Version 4.9 (Cambridge, UK: Accelrys)
21. Mayo S L, Olafson B D and Goddard W A III 1990 J. Phys. Chem. 94 8897
22. Gasteiger J and Marsili M 1980 Tetrahedron 36 3219
23. Blöchl P E 1994 Phys. Rev. B 50 17953
24. Blaha P, Schwarz K, Madsen G K H, Kvasnicka D and Luitz J 2001 WIEN2K, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties ed K Schwarz (Wien, Austria: Techn. University) ISBN 3-9501031-1-2
25. Perdew J P, Burke S and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
26. Anisimov V I, Zaanen J and Andersen O K 1991 Phys. Rev. B 44 943
27. Petukhov A G, Mazin I I, Chioncel L and Lichtenstein A12003 Phys. Rev. B 67 153106
28. Pavarini E, Yamasaki A, Nuss J and Andersen O K 2005 New J. Phys. 7 188
29. Andersen O K, Saha-Dasgupta T and Ezhov S 2003 Bull. Mater. Sci. 26 19
30. Andersen O K and Saha-Dasgupta T 2000 Phys. Rev. B 62 R16219
31. Andersen O K, Saha-Dasgupta T, Ezhov S, Tsetseris L, Jepsen O, Tank R W, Arcangeli C and Krier G 2001 Psi-k Newsletter no. 45, pp 86-119
32. Pavarini E, Dasgupta I, Saha-Dasgupta T, Jepsen O and Andersen O K 2001 Phys. Rev. Lett. 87 047003
33. Sarma D D, Mahadevan P, Saha-Dasgupta T, Ray S and Kumar A 2000 Phys. Rev. Lett. 85 2549
34. Valentí R, Saha-Dasgupta T, Alvarez J V, Pozgajcic K and Gros C 2001 Phys. Rev. Lett. 86 5381
35. Valentí R and Saha-Dasgupta T 2002 Phys. Rev. B 65 144445
36. Valentí R, Saha-Dasgupta T and Gros C 2002 Phys. Rev. B 66 054426
37. Saha-Dasgupta T and Valentí R 2002 Europhys. Lett. 60 309
38. Valentí R, Saha-Dasgupta T, Gros C and Rosner H 2003 Phys. Rev. B 67 245110
39. Bradley C J and Cracknell A P 1972 The Mathematical Theory of Symmetry in Solids: Representation Theory for Point Groups and Space Groups (Oxford: Oxford University Press)
40. Allen F H, Kennard O, Watson D G, Brammer L, Orpen A G and Taylor R 1987 J. Chem. Soc. Perkin Trans. II 1987 1