Antiferromagnetic Exchange Interactions from Hybrid Density Functional Theory

  title={Antiferromagnetic Exchange Interactions from Hybrid Density Functional Theory},
  author={Richard L. Martin and Francesc Illas},
A hybrid theory which combines the full nonlocal “exact” exchange interaction with the local spindensity approximation of density-functional theory is shown to lead to marked improvement in the description of antiferromagnetically coupled systems. Semiquantitative agreement with experiment i found for the magnitude of the coupling constant in La 2CuO4, KNiF3, and K2NiF4. The magnitude of the unpaired spin population on the metal site is in excellent agreement with experiment for La 2CuO4… CONTINUE READING


Publications referenced by this paper.
Showing 1-7 of 7 references

Ph 105

  • J. P. Perdew, M. Ernzerhof, K. Burke, J. Chem
  • 9982
  • 1997


  • J. M. Roetti, R. Dovesi, C. Roetti, V. R. Saunder Phys
  • B52, 2381
  • 1995

inModern Electronic Theory

  • A. D. Becke
  • Part II, edited by D. A. Yarkony
  • 1995


  • J. P. Perdew, Y. Wang
  • Rev. B 45, 13 244
  • 1992

Functional Theory: An Approach to the Quantum Many-Body

  • R. M. Dreizler, E.K.U. Gross, Density
  • Pro lem (Springer, Berlin,
  • 1990

Theory of Atoms and Molecules(Oxford

  • R. G. Parr, W. Yang, Density-Functional
  • 1989

F 4

  • J. Harris, R. O. Jones, J. Phys
  • 1170
  • 1974

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