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Competition of L21 and XA Ordering in Fe2CoAl Heusler Alloy: A First-Principles Study | | Aquil Ahmad
; S. K. Srivastava
; A. K. Das
; | | Date: |
21 May 2019 | | Abstract: | The physical properties of Fe2CoAl (FCA) Heusler alloy have been determined
by means of first-principles calculations. We focus on the influence of atomic
ordering, with respect to the Wyckoff sites A (0, 0, 0), B (0.25, 0.25, 0.25),
C (0.5, 0.5, 0.5) and D (0.75, 0.75, 0.75), on the structural, magnetic and
electronic properties in both the conventional L21 (Cu2MnAl prototype) and XA
(Hg2CuTi prototype) inverse Heusler structures. Various non-magnetic and
magnetic configurations are considered. Out of these, the ferromagnetic XA-I
structure is found to be energetically most stable. The total magnetic moments
per cell were not in agreement with the Slater-Pauling rule in any phases.
Half-metallicity is not observed in any configuration. However, all the
structures exhibit high magnetic moment, Curie temperature and spin
polarization. The calculated values of total magnetic moment and Curie
temperature (Tc) are in a close agreement with the available experimental data.
The possibility of making the alloy a half metal is also discussed. | | Source: | arXiv, 1905.8476 | | Services: | Forum | Review | PDF | Favorites | |
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