Spin exchange interactions of a spin dimer: Analysis of broken-symmetry spin states in terms of the eigenstates of Heisenberg and Ising spin Hamiltonians

Journal of Chemical Physics

Volumn 118, Issue 1, 2003, Pages 29-39

  Dai, Dadi ^a   Whangbo, Myung Hwan ^a  

^a NORTH CAROLINA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANTIFERROMAGNETISM; CALCULATIONS; DIMERS; EIGENVALUES AND EIGENFUNCTIONS; ENERGY GAP; GRAPH THEORY; HAMILTONIANS; MAGNETIC MATERIALS; MOLECULAR DYNAMICS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; SOLIDS;

BROKEN-SYMMETRY SPIN STATE; DENSITY FUNCTIONAL THEORY; HEISENBERG SPIN HAMILTONIAN; ISING SPIN HAMILTONIAN; MAGNETIC SOLID; SPIN EXCHANGE INTERACTION;

ELECTRONIC DENSITY OF STATES;

EID: 0037258086     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1525809     Document Type: Article

References (34)

1. D. C. Johnston, T. Saito, M. Azuna, M. Takano, T. Yamauchi, and Y. Ueda, Phys. Rev. B 64, 134403 (2001).
2. A. W. Garrett, S. E. Nagler, D. A. Tennant, B. C. Scales, and T. Barnes, Phys. Rev. Lett. 79, 745 (1997).
3. H.-J. Koo and M.-H. Whangbo, Inorg. Chem. 39, 3599 (2000).
4. H.-J. Koo, M.-H. Whangbo, P. D. VerNooy, C. C. Torardi, and W. J. Marshall, Inorg. Chem. 41, 4664 (2002).
5. J. B. Goodenough, Phys. Rev. 100, 564 (1955)
6. J. B. Goodenough, J. Phys. Chem. Solids 6, 287 (1958).
7. J. Kanamori, J. Phys. Chem. Solids 10, 87 (1959).
8. P. W. Anderson, Solid State Phys. 14, 99 (1963).
9. For the historical development of the concept of spin exchange interaction, see A. P. Ginsberg, Inorg. Chim. Acta 5, 45 (1971).
10. R. K. Nesbet, Ann. Phys. 4, 87 (1958)
11. R. K. Nesbet, Phys. Rev. 122, 149 (1961).
12. A. J. W. Wachters and W. C. Nieupoort, in Selected Topics in Molecular Physics, edited by E. Clementi (Chemie, Weinheim, 1972), pp. 135-142.
13. P. J. Hay, J. C. Thibeault, and R. Hoffmann, J. Am. Chem. Soc. 97, 4884 (1975).
14. O. Kahn and B. Briat, J. Chem. Soc., Faraday Trans. 2 72, 268 (1976).
15. L. Noodleman J. Chem. Phys. 74, 5737 (1981).
16. L. Noodleman and E. R. Davidson, Chem. Phys. 109, 131 (1986).
17. Ph. De Loth, P. Cassoux, J. P. Daudley, and J. P. Malrieu, J. Am. Chem. Soc. 103, 4007 (1981).
18. M.-H. Whangbo, H.-J. Koo, J. Dumas, and M. A. Continentino, Inorg. Chem. 41, 2193 (2002), and the earlier references cited therein.
19. W. H. Whangbo and H.-J. Koo, Inorg. Chem. 41, 3570 (2002).
20. R. Hoffmann, J. Chem. Phys. 39, 1397 (1963).
21. J. Miralles, J. P. Daudley, and R. Caballol, Chem. Phys. Lett. 198, 555 (1992).
22. J. Miralles, O. Castell, R. Caballol, and J. P. Marlieu, Chem. Phys. 172, 33 (1993).
23. F. Illas, J. Casanovas, M. A. Garcia-Bach, R. Caballol, and O. Castell, Phys. Rev. Lett. 71, 3549 (1993).
24. R. L. Martin, Chem. Phys. 98, 8691 (1993).
25. C. de Graaf, I. de P. R. Moreira, F. Illas, and R. L. Martin, Phys. Rev. B 60, 3457 (1999).
26. R. Caballol, O. Castell, F. Illas, I. de P. R. Moreira, and J. P. Malrieu, J. Phys. Chem. A 101, 7860 (1997).
27. J. Li, L. Noodleman, and D. A. Case, in Inorganic Electronic Structure and Spectroscopy, Volume 1: Methodology, edited by E. I. Solomin and A. B. P. Lever (Wiley, New York, 1999), pp. 661-724.
28. D. Dai and M.-H. Whangbo, J. Chem. Phys. 114, 2887 (2001).
29. F. Illas, I. de P. R. Moreira, C. de Graaf, and V. Barone, Theor. Chem. Acc. 104, 265 (2000), and the references cited therein.
30. A. Chartier, P. D'Arco, R. Dovesi, and V. R. Saunders, Phys. Rev. B 60, 14042 (1999), and the references cited therein.
31. J. C. Slater, Quantum Theory of Atomic Structure (McGraw-Hill, New York, 1960), Vol. II, pp. 87-91.
32. M. Rotenberg, R. Bivins, N. Metropolis, and J. K. Wooten, Jr., The 3-j and 6-j Symbols (The Technology Press, MIT, Cambridge, MA, 1959).
33. J. C. Slater, Quantum Theory of Atomic Structure (McGraw-Hill, New York, 1960), Vol. I, p. 249.
34. 2 are traceless, and the weighted sum of the eigenvalues is a basis-invariant trace.