Insulating ferromagnetism in La4Ba2Cu2O10: An ab initio wannier function analysis

Physical Review Letters

Volumn 89, Issue 16, 2002, Pages

  Ku, Wei ^a   Rosner, H ^a   Pickett, W E ^a   Scalettar, R T ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPOSITION EFFECTS; ELECTRON ENERGY LEVELS; FERROMAGNETISM; INSULATION; MAGNETIC COUPLINGS; MICROSCOPIC EXAMINATION; NEODYMIUM COMPOUNDS; PHASE TRANSITIONS; PRESSURE EFFECTS; QUANTUM THEORY;

ANTIFERROMAGNETIC ORDER; ANTIFERROMAGNETIC SUPEREXCHANGE; INSULATING FERROMAGNETISM; WANNIER FUNCTION ANALYSIS;

LANTHANUM COMPOUNDS;

EID: 0037078687     PISSN: 00319007     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (34)

1. F. Mizuno et al., Nature (London) 345, 788 (1990)
2. H. Masuda et al., Phys. Rev. B 43, 7871 (1991).
3. M. W. Pieper et al., J. Magn. Magn. Mater. 135, 319 (1994).
4. L. J. de Jongh and A. R. Miedema, Adv. Phys. 23, 1 (1974).
5. I. V. Paukov et al., Phys. Lett. A 157, 306 (1991).
6. I. V. Golosovsky et al., Phys. Lett. A 182, 161 (1993).
7. H. Nozaki et al., Phys. Rev. B 62, 9555 (2000).
8. S. Feldkemper et al., Phys. Rev. B 52, 313 (1995).
9. J. B. Goodenough, J. Phys. Chem. Solids 287, 6 (1958)
10. J. Kanamori, ibid. 10, 87 (1959)
11. P. W. Anderson, Phys. Rev. 115, 2 (1959).
12. H. Tasaki, Prog. Theor. Phys. 99, 489 (1998).
13. J. E. Hirsch, Phys. Rev. B 59, 436 (1999).
14. V. Eyert et al., Europhys. Lett. 31, 385 (1995).
15. W. Kohn and L.J. Sham, Phys. Rev. 140, A1133 (1965).
16. G. H. Wannier, Phys. Rev. 52, 191 (1937).
17. N. Marzari and D. Vanderbilt, Phys. Rev. B 56, 12 847 (1997).
18. V. P. Smirnov and D. E. Usvyat, Phys. Rev. B 64, 245108 (2001).
19. G. Bergold et al., Phys. Rev. B 61, 10 040 (2000)
20. I. Schnell et al., ibid. 65, 075103 (2002).
21. A. K. McMahan et al., Phys. Rev. B 42, 6268 (1990).
22. P. W. Anderson, Phys. Rev. 79, 350 (1950).
23. M. S. Hybertsen et al., Phys. Rev. B 39, 9028 (1989).
24. Wei Ku, W. E. Pickett, and R. T. Scalettar (to be published).
25. This is different from the weak screening on on-site intra-orbital exchange in density-density interaction; D. van der Marel and G. A. Sawatzky, Phys. Rev. B 37, 10674 (1988).
26. J. P. Perdew and Z. Zunger, Phys. Rev. B 23, 5048 (1981).
27. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13 244 (1992).
28. V. I. Anisimov et al., Phys. Rev. B 48, 16 929 (1993).
29. Pseudopotential is avoided due to serious inaccuracy from lack of proper nodes in DFT orbitals, Wei Ku and A. G. Eguiluz, Phys. Rev. Lett. 89, 126401 (2002).
30. Evaluated with a full-potential LAPW code; P. Blaha et al., computer code WIEN2K, Technical University of Vienna, 2001.
31. D. A. Papaconstantopoulos and M. J. Mehl, Phys. Rev. B 64, 172510 (2001) and reference therein.
32. O. K. Andersen et al., cond-mat/0203083.
33. The 6D integrations are evaluated accurately within atomic spheres [20], which should account for more than 90% of the contributions.
34. J. C. Slater, Quantum Theory of Atomic Structure (McGraw-Hill, New York, 1960), Vol. 1, p. 310.