2023/07/06 by Chandan Kumar Vishwakarma, Vishwakarma, Chandan Kumar, B. K. Mani +1
Materials Science · #Heusler alloys: electronic and magnetic properties #2D Materials and Applications #Multiferroics and related materials
paper · pdf · doi:10.48550/arxiv.2307.02859
The multifunctional materials with prominent properties such as electrical, ferroelectric, magnetic, optical and magneto-optical are of keen interest to several practical implications. In the roadmap of designing such materials, in the present work, using density functional theory based first-principles calculations, we have investigated the functional properties of transition metal substituted-NBT. Our calculations predict the emergence of half-metallic ferromagnetism in the system. A nonzero magnetic moment of 1.49 μ\rm B/\rm f.u. is obtained for 25% concentration of Ni. Our data on optical properties for pure NBT is in excellent agreement with available theory and experiments. For Ni-NBT, we observed a diverging nature of static dielectric constant, which could be attributed to the induced metallic character in the material. Our simulations on MOKE predict a significant Kerr signal of 0.7^∘ for 6.25% Ni-concentration.