Determination of Magnetic and Electronic Properties of Co/Ni Substituted Li2O: An Ab-Initio Study | Chapter 7 | Advances and Challenges in Science and Technology Vol. 9

 This unit focuses on the magnetic features of Co/Ni substituted Li2O and in this work, we investigated the photoelectric and magnetic features of Co/Ni substituted Li2O using the first-law method. The important issue discussed in this work is the feasibility of half-metallic property in Li2O accompanying Co/Ni atom replacement. Magnetic materials established transition metals such as sea color (Co) and nickel (Ni) and their synthetic binary compounds are intensely important because of their potential requests in optical filters. We have examined the magnetic and electrical traits of Co/Ni substituted Lithia (Li2O) using ab-initio predictions based on mass functional theory (DFT). Utilizing the Vienna Ab-initio Simulation Package (VASP), forethoughts were carried out. We have acted calculations for Li1.875Co0.125O and Li1.875Ni0.125O compounds that correspond to the replacement of individual Li atom by individual Co/Ni atom in the supercell that contains 24 atoms. We find from our calculations that the trellis parameter of the substituted compound is marginally low when compared to that of the person compound. In order to investigate the chance of magnetic order in these compounds, the spin-reverse and non spin polarized calculations are completed activity. From the calculated total strengthes of the ferromagnetic and nonmagnetic phases of these compounds, we have erect that the ferromagnetic phase is stable over the nonmagnetic chapters. Our calculation shows that a distinct Co/Ni atom replacement can induce dilute drawing semiconducting property in Li2O. We have noticed from our calculations, magnetically stable points and large principles of the magnetic importance in these compounds and it suggests that these compounds may suffice materials for semiconductor spintronics uses.

Author(s) Details:

G. Jaiganesh,
Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam - 603102, India.

S. Mathi Jaya,
Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam - 603102, India.

Please see the link here: https://stm.bookpi.org/ACST-V9/article/view/12623