Electronic Resource
[S.l.]
:
American Institute of Physics (AIP)
Journal of Applied Physics
64 (1988), S. 5607-5609
ISSN:
1089-7550
Source:
AIP Digital Archive
Topics:
Physics
Notes:
We have performed total energy calculations for iron in the ferromagnetic and in several antiferromagnetic configurations. It is assumed that the functional describing exchange and correlation is the same for the ferromagnetic ground state and the antiferromagnetic states. The calculated total energies are used to obtain the interaction parameters in a Heisenberg model. From this Heisenberg model we derive excited state properties, where one has to keep in mind that the model parameters are directly based on the ground-state ab initio results. The nearest-neighbor interaction is ferromagnetic and a model which includes only nearest-neighbor interactions yields a transition temperature of 1685 K. The next-nearest-neighbor interaction, however, is antiferromagnetic and reduces the critical temperature to 895 K. Several other physical quantities derived from our model Heisenberg Hamiltonian are discussed.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.342296
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