Site preferences of Fe2CoAl Heusler alloy: A first-principles DFT study

In this report, Fe2CoAl Heusler alloy is selected as a target to study site-preferences of atoms by first-principles calculations using WIEN2k code. It has been observed that Fe2CoAl (FCA) Alloy tend to form XA-I type structure (Hg2CuTi-type) which is more energetically favorable and also much stabl...

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Bibliographic Details
Main Authors: Ahmad, Aquil, Mitra, Srimanta, Biswas, Sajib, Srivastava, S. K., Das, A. K.
Format: Conference Proceeding
Language:English
Subjects:
Dependence
First principles
Heusler alloys
Magnetic moments
Spintronics
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Summary:In this report, Fe2CoAl Heusler alloy is selected as a target to study site-preferences of atoms by first-principles calculations using WIEN2k code. It has been observed that Fe2CoAl (FCA) Alloy tend to form XA-I type structure (Hg2CuTi-type) which is more energetically favorable and also much stable compared to XA-II and XA-III type structures. Further, we observed that the total magnetic moment Mt (μB/f.u.) shows a strong dependence on site preferences of Co in all available Wyckoff sites. However, this compound does not show a half-metallic character but a metallic behavior has been observed for both spin direction at Fermi level EF, still, it can be used as the spin-polarized material for spintronics application.
ISSN:0094-243X
1551-7616
DOI:10.1063/1.5113347