Lechermann, F., Welsch, F., Elsässer, C., Ederer, C., Fähnle, M., Sanchez, J.M., Meyer, B. 'Density-functional study of Fe3AL: LSDA versus GGA' in Physical Review B - Condensed Matter and Materials Physics, 65, (13), 2002, pp 1321041-1321044
Physical Review B - Condensed Matter and Materials Physics 65 13
The local-spin-density approximation and the generalized-gradient approximation ~GGA! are used to perform
density-functional total-energy calculations at zero temperature for Fe3Al in the ordered D03 and L12
structures. Our calculations show that commonly used GGA functionals fail to predict the experimentally
stable D03 structure as the one with the lower total energy. This qualitative discrepancy with experiment is
attributed to an overestimation of the magnetic energy in GGA. The calculations were carried out using the
mixed-basis pseudopotential ~MBPP! method in the frozen-core approximation and the full-potential
linearized-augmented-plane-wave ~FLAPW! method, both with and without spin polarization. Although there
are small differences in the magnitudes of the magnetic moments and the magnetic energies obtained with
MBPP and FLAPW, both methods yield the same qualitative result.
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