DFT insights of structural, electronic, magnetic, and optical characteristics of transition metals doped La0.75TM0.25N (TM = Mn, Fe, Co) compounds for spintronics applications.

In this manuscript, structural, opto-electronic, and magnetic properties of pure LaN and binary compounds doped with third-order transition metal ions Mn, Fe, and Co have reported. Here, WIEN2k, spin-polarized plane-wave Density Functional Theory is incorporated into the Full Potential Linearized Augmented Plane Wave formalism. The band gap decrease was observed for every combination of dopants used turns LaN characteristics into a ferrimagnetic material. The magnetization in the transition metal-doped c-LaN compounds is caused by the p-d hybridization of the nitrogen and 3d transition metals. It has been found that Curie temperature Tc of more 747.24, 927.99 and 746.99 has been observed for La0.75Mn0.25N, La0.75Fe0.25N, and La0.75Co0.25N respectively. Mn/Fe/Co co-doped LaN performed best due to its enhanced absorption of visible-infrared and near ultraviolet photonic energies. As a result of the doping, both the dielectric constant and refractive index increased. LaN co-doped with Mn, Fe, and Co showed a static dielectric constant of 44.72 and a refractive index of 6.74. Hence the resulted values with high curie temperature specially for La0.75Fe0.25N suggests that TM doped LaN is a promising material for spintronic applications, especially as spin filter devices. [ABSTRACT FROM AUTHOR]