Electronic, elastic and X-ray spectroscopic properties of direct and inverse full Heusler compounds Co₂FeAl and Fe₂CoAl, promising materials for spintronic applications: a DFT+Uapproach

Abstract

Half-metallicity, low magnetic damping and high Curie temperatures (TC) are crucial for application in spintronics and full Heusler alloys are promising in this regard.

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

“…76 This result also agrees well with the results for several other analogous Fe-based inverse Heusler alloys whose lattice parameters vary from 5.5 to 6.2Å. 35,54,55,[77][78][79][80][81][82][83][84] Further, the cohesive energy has been calculated from eqn (1). The cohesive energy results are presented in Fig.…”

“…Some more promising results for T C s for Febased full-Heusler alloys 54 under ambient conditions are: 925 K (Fe 2 CoGe), 750 K (Fe 2 NiGe), 845 K (Fe 2 NiGa), 798 K (Fe 2 CuGa), and 875 K (Fe 2 CuAl). In our previous work 55 only Co 2 FeAl exhibited half-metallicity with the implementation of DFT+U whereas Fe 2 CoAl was metallic. However, there is a pseudo bandgap above the Fermi energy in the spin-down channel of Fe 2 CoAl within DFT+U.…”

“…68 We have adopted U parameters of 3.82 eV for Fe and 3.89 eV for Co according to our previous work. 55,69 For computation, we have used the all electron orbital based full potential linearized augmented plane wave (FP-LAPW) basis set formalism as implemented in the WIEN2K package. 70 The non-spherical cut off value of angular momentum within the muffin tin (MT) sphere is l max ¼ 10.…”

Extremely Large Non-equilibrium Tunnel Magnetoresistance Ratio in CoRhMnGe Based Magnetic Tunnel Junction by Interface Modification

“…On the one hand, β is determined by the electronic band structure of FM layers, thus half-metallic ferromagnet (HMF) which owns complete spin polarization has been regarded as one of the most promising materials to work as electrode (Wen et al, 2014; Feng et al, 2019). Among various HMFs, Heusler compounds received considerable interest mainly because they have a high Curie temperature and small lattice mismatching between Heusler compound and conventional semiconductor (Graf et al, 2011; Skaftouros et al, 2013; Nayak et al, 2015; Zhang et al, 2015; Bainsla and Suresh, 2016; Sahoo et al, 2016; Wang et al, 2016b, 2017; Han et al, 2017; Jamer et al, 2017; Siakeng et al, 2018). Extensive attentions have been paid to MTJ employing the Heusler compound as a spin injector such as Co 2 FeAl/MgO (Scheike et al, 2014; Wen et al, 2014), Co 2 (Mn, Fe)Si/MgO (Moges et al, 2016), Co 2 MnSi/MgO (Yamamoto et al, 2010; Kozina et al, 2014), Fe 3 Si/MgO (Tao et al, 2014) and CoFeMnSi/MgO (Bainsla et al, 2018).…”

Perpendicular magnetocrystalline anisotropy energy (MAE) of 111-surface slab of Fe2CoAl

“…Different FCA surface slabs with orientations [(001), (110), (111)] have been cleavage from the cubic bulk Fe 2 CoAl with lattice constant a=5.703 Å [14]. A vacuum of 15 (Å) is applied along the z-axis to avoid periodic layer interactions.…”