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Half-metallicity, low magnetic damping and high curie temperature (TC) arecrucial for application in spintronics and full Heusler alloys in this regardexhibit remarkable properties. Herein, we have considered Co2FeAl (CFA) andFe2CoAl (FCA) as a representative of direct and indirect full Heusler compoundswhich crystallises in L21 and C1b phases, respectively. The theory of L21 typeHeusler alloys has been well established, however the fundamental understandingof Fe2CoAl is still under developed. In this paper, we have employed densityfunctional theory (DFT) to study the electronic, elastic and X-rayspectroscopic properties of Co2FeAl and Fe2CoAl. The electron exchangecorrelation were treated within a generalized gradient approximation (GGA) asPBE-scheme. In order to include the impact of valence electrons an onsiteCoulomb potential is added to GGA as GGA+U. Within both GGA and GGA+U, CFAshows a half-metallic behaviour but FCA is metallic. The calculated values ofmagnetic moment and TC are in close agreement with the experimental data.

Electronic, Elastic and X-ray spectroscopic properties of direct and inverse full Heusler compounds: DFT+U study