Orbital-polarization terms: From a phenomenological to a first-principles description of orbital magnetism in density-functional theory

International Journal of Quantum Chemistry

Volumn 108, Issue 13, 2008, Pages 2433-2441

  Morbec, J M ^a   Capelle, K ^a  

^a UNIVERSITY OF SÃO PAULO   (Brazil)

Author keywords

Density functional theory; Magnetism; Open shell ions; Orbital currents; Orbital polarization terms

Indexed keywords

MAGNETIC MOMENTS; MAGNETISM; METAL IONS; METALS; POLARIZATION; TIME VARYING SYSTEMS; TRANSITION METAL COMPOUNDS; TRANSITION METALS; WAVE FUNCTIONS;

EXCHANGE CORRELATIONS; FIRST-PRINCIPLES; OPEN-SHELL IONS; ORBITAL CURRENTS; ORBITAL MAGNETIC MOMENTS; ORBITAL MAGNETISM; ORBITAL-POLARIZATION TERMS; SINGLE-PARTICLE EQUATIONS; SPIN-DENSITY-FUNCTIONAL THEORY; TRANSITION METAL IONS; VECTOR POTENTIALS;

DENSITY FUNCTIONAL THEORY;

EID: 52449094165     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21784     Document Type: Conference Paper

References (45)

1. Vignale, G.; Rasolt, M. Phys Rev Lett 1987, 59, 2360.
2. Vignale, G.; Rasolt, M. Phys Rev B 1988, 37, 10685.
3. Brooks, M. S. S. Phys B 1985, 130, 6.
4. Eriksson, O.; Brooks, M. S. S.; Johansson, B. Phys Rev B 1990, 41, 7311.
5. Norman, M. R. Phys Rev Lett 1990, 64, 1162.
6. Norman, M. R. Int J Quantum Chem 1991, S25, 431.
7. Shick, A. B.; Gubanov, V. A. Phys Rev B 1994, 49, 12860.
8. Strange, P. Relativistic Quantum Mechanics with Applications in Condensed Matter and Atomic Physics; Cambridge University Press: Cambridge, 1998.
9. Pyykkö, P. Adv Quantum Chem 1978, 11, 353.
10. Eriksson, O.; Wills, J. First Principles Theory of Magneto-Crystalline Anisotropy (Springer Lecture Notes in Physics); Springer: New York, 1999; Vol. 535, p 247.
11. Eriksson, O. First Principles Theory of Magnetism for Materials with Reduced Dimensionality (Springer Lecture Notes in Physics); Springer: New York, 2001; Vol. 580, p 243.
12. Ebert, H. Rep Prog Phys 1996, 59, 1665.
13. Capelle, K.; Gross, E. K. U.; Györffy, B. L. Phys Rev Lett 1997, 78, 3753.
14. Rasolt, M.; Perrot, F. Phys Rev Lett 1992, 69, 2563.
15. Orestes, E.; Marcasso, T.; Capelle, K. Phys Rev A 2003;68, 022105.
16. Orestes, E.; da Silva, A. B. F.; Capelle, K. Int J Quantum Chem 2005, 103, 516.
17. Tao, J.; Perdew, J. P. Phys Rev Lett 2005, 95, 196403.
18. Ferconi, M.; Vignale, G. Phys Rev B 1994, 50, 14722.
19. Steffens, O.; Rössler, U.; Suhrke, M. Europhys Lett 1998, 42, 529.
20. Pi, M.; Barranco, M.; Emperador, A.; Lipparini, E.; Serra, L. Phys Rev B 1998, 57, 14783.
21. Colwell, S. M.; Handy, N. C. Chem Phys Lett 1994, 217, 271.
22. Lee, A. M.; Colwell, S. M.; Handy, N. C. Chem Phys Lett 1994, 229, 225.
23. Ebert, H.; Battocletti, M.; Gross, E. K. U. Europhys Lett 1997, 40, 545.
24. Vignale, G. Phys Rev B 1993, 47, 10105.
25. Sharma, S.; Pittalis, S.; Kurth, S.; Shallcross, S.; Dewhurst, J. K.; Gross, E. K. U. Phys Rev B 2007, 76, 100401.
26. Dreizler, R. M.; Gross, E. K. U. Density Functional Theory; Springer: Berlin, 1990.
27. Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: Oxford, 1989.
28. Capelle, K.; Vignale, G. Phys Rev B 2002, 65, 113106.
29. Danz, R. W.; Glasser, M. L. Phys Rev B 1971, 4, 94.
30. Morbec, J. M.; Capelle, K. eprint arXiv 0804.0531.
31. Skudlarski, P.; Vignale, G. Phys Rev B 1993, 48, 8547.
32. Takada, Y.; Goto, H. J Phys Condens Matter 1998, 10, 11315.
33. Vignale, G.; Rasolt, M.; Geldart, D. J. W. Phys Rev B 1988, 37, 2502.
34. Wensauer, A.; Rössler, U. Phys Rev B 2004, 69, 155302.
35. Huhne, T.; Zecha, C.; Ebert, H.; Dederichs, P. H.; Zeller, R. Phys Rev B 1998, 58, 10236.
36. Norman, M. R. Phy Rev B 1991, 44, 1364.
37. Klautau, A. B.; Frota-Pessoa, S. Phys Rev B 2004, 70, 193407.
38. Frota-Pessoa, S. Phys Rev B 2004, 69, 104401.
39. Eschrig, H.; Sargolzaei, M.; Koepernik, K.; Richter, M. Europhys Lett 2005, 72, 611.
40. Ebert, H.; Battocletti, M. Solid State Commun 1996, 98, 785.
41. Solovyev, I. V.; Liechtenstein, A. I.; Terakura, K. Phys Rev Lett 1998, 80, 5758.
42. Racah, G. Phys Rev 1942, 62, 438.
43. Griffith, J. S. The Theory of Transition-Metal Ions; Cambridge University Press: Cambridge, 1961.
44. Capelle, K. Phys Rev A 1999, 60, 733.
45. Janak, J. F. Phys Rev B 1978, 18, 7165.