Multifunctional materials with prominent properties such as electrical, ferroelectric, magnetic, optical, and magnetooptical 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 properties of transition metals (TM)-substituted ${\mathrm{Na}}_{0.5}{\mathrm{Bi}}_{0.5}{\mathrm{TiO}}_3$ (NBT). Our calculations predict the emergence of half-metallic ferromagnetism in (TM)-substituted NBT. Nonzero magnetic moments of 1.5 and 1.9 ${\mu }_{\mathrm{B}}/\mathrm{f}.\mathrm{u}.$, respectively, are obtained for 25% Ni and Fe. Our data on optical properties for pure NBT are in excellent agreement with the available theory and experiments. For Ni/Fe-NBT, we observed a diverging nature of static dielectric constant, which could be attributed to the induced metallic character in the system. Our simulations on MOKE predict significant Kerr signals in both Ni and Fe-substituted NBT, which suggests transition metal substituted NBT as potential candidate for magnetooptic applications.

中文翻译：

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过渡金属取代的Na0.5Bi0.5TiO3中半金属铁磁性的出现

具有电学、铁电、磁学、光学和磁光等突出特性的多功能材料具有多种实际意义。在设计此类材料的路线图中，在目前的工作中，使用基于密度泛函理论的第一性原理计算，我们研究了过渡金属（TM）取代的性能${钠}_{0.5}{双}_{0.5}{\mathrm{二氧化钛}}_3$（NBT）。我们的计算预测 (TM) 取代的 NBT 中会出现半金属铁磁性。非零磁矩 1.5 和 1.9${\mu }_{\mathrm{乙}}/\mathrm{F}。\mathrm{你}。$分别是针对 25% Ni 和 Fe 获得的。我们关于纯 NBT 光学特性的数据与现有的理论和实验非常一致。对于 Ni/Fe-NBT，我们观察到静态介电常数的不同性质，这可能归因于系统中诱导的金属特性。我们对 MOKE 的模拟预测 Ni 和 Fe 取代的 NBT 中都会出现显着的克尔信号，这表明过渡金属取代的 NBT 作为磁光应用的潜在候选者。