Pressure dependent half-metallic ferromagnetism in inverse Heusler alloy Fe2CoAl: a DFT+U calculations

• Published in: RSC advances 2020-12, Vol.10 (73), p.44633-44640
• Main Authors: Rai, D P, Lalrinkima, Lalhriatzuala, Fomin, L A, Malikov, I V, Sayede, Adlane, Madhav Prasad Ghimire, Thapa, R K, Zadeng, Lalthakimi
• Format: Article
• Language: English
• Subjects: Chemical Sciences; Chemistry; Curie temperature; Density functional theory; Electronic structure; Electrons; Energy gap; Ferromagnetism; First principles; Heusler alloys; Inorganic chemistry; Integers; Magnetic moments; Magnetic properties; Magnetism; Mathematical analysis; Metallicity; Pressure dependence; Unit cell
• ISSN: 2046-2069; 2046-2069
• DOI: 10.1039/d0ra07543d

We report the electronic and magnetic properties along with the Curie temperature (TC) of the inverse full Heusler alloy (HA) Fe2CoAl obtained by using the first-principles computational method. Our calculations suggests that Fe2CoAl is a magnetic metal when treated within PBE-GGA under the applied compressive pressures. However, the implementation of electron–electron (U) (i.e., GGA+U) with varying compressive pressure (P) drastically changes the profile of the electronic structure. The application of GGA+U along with pressure induces ferromagnetic half-metallicity with an integer value of total magnetic moment ∼4.0 μB per unit cell. The integer value is in accordance with the Slater–Pauling's rule. Here, we demonstrate the variation of semiconducting gap in the spin down channel. The band gap increases from 0.0 eV to 0.72 eV when increasing the pressure from 0 to 30 GPa. Beyond 30 GPa, the electronic band gap decreases, and it is completely diminished at 60 GPa, exhibiting metallic behaviour. The analysis of the computed results shows that the treatment of electron–electron interactions within GGA+U and the application of compressive pressure in Fe2CoAl enables d–d orbital hybridization giving rise to a half-metal ferromagnet. The TC calculated from mean field approximation (MFA) decreases up to 30 GPa and then increases linearly up to 60 GPa.