First-principles theory of orbital magnetization

@inproceedings{Ceresoli2010FirstprinciplesTO,
  title={First-principles theory of orbital magnetization},
  author={Davide Ceresoli and Uwe Gerstmann and Ari Paavo Seitsonen and Francesco Mauri},
  year={2010}
}
We compute the orbital magnetization in real materials by evaluating a recently discovered formula for periodic systems, within density functional theory. We obtain improved values of the orbital magnetization in the ferromagnetic metals Fe, Co, and Ni, by taking into account the contribution of the interstitial regions neglected so far in literature. We also use the orbital magnetization to compute the EPR $g$-tensor in molecules and solids. The present approach reproduces the $g$-tensor… CONTINUE READING

Tables from this paper.

References

Publications referenced by this paper.
SHOWING 1-10 OF 15 REFERENCES

Phys

N. Sai, K. M. Rabe, D. Vanderbilt
  • Rev. B 66, 104108
  • 2002
VIEW 18 EXCERPTS
HIGHLY INFLUENTIAL

Phys

D. Xiao, J. Shi, Q. Niu
  • Rev. Lett. 95, 137204 (2005); J. Shi, G. Vignale, D. Xiao, and Q. Niu, Phys. Rev. Lett. 99, 197202
  • 2007

Phys

T. Thonhauser, D. Ceresoli, D. Vanderbilt, R. Resta
  • Rev. Lett. 95, 137205 (2005); D. Ceresoli, T. Thonhauser, D. Vanderbilt, and R. Resta, Phys. Rev. B 74, 024408
  • 2006

Phys

S. Patchkovskii, R. T. Strong, C. J. Pickard, S. Un, J. Chem
  • 122, 214101
  • 2005

Phys

C. J. Pickard, F. Mauri
  • Rev. B 63, 245101 (2001); C. J. Pickard and F. Mauri, Phys. Rev. Lett. 91, 196401
  • 2003

Point Defects in Semiconductors and Insulators

Johann Martin Spaeth, Harald Overhof
  • 2003
VIEW 1 EXCERPT

Chem

G. Schreckenbach, T. Ziegler, J. Phys
  • A 101, 3388
  • 1997
VIEW 2 EXCERPTS

Phys

J. P. Perdew, K. Burke, M. Ernzerhof
  • Rev. Lett. 78, 1396
  • 1997

Phys

O. Eriksson, M.S.S. Brooks, B. Johansson
  • Rev. B 41, 7311 (1990); J. Trygg, B. Johansson, O. Eriksson, and J.M. Wills, Phys. Rev. Lett. 75, 2871
  • 1995