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This study presents a thorough analysis of the electronic structures of the TaP_xAs_1−xseries of compounds, which are of significant interest due to their potential as topological materials. Using a combination of first principles and Wannier‐based tight‐binding methods, this study investigates both the bulk and surface electronic structures of the compounds for varying compositions (x = 0, 0.25, 0.50, 0.75, 1), with a focus on their topological properties. By using chirality analysis, (111) surface electronic structure analysis, and surface Fermi arcs analysis, it is established that the TaP_xAs_1−xcompounds exhibit topologically nontrivial behavior, characterized as Weyl semimetals (WSMs). The effect of spin–orbit coupling (SOC) on the topological properties of the compounds is further studied. In the absence of SOC, the compounds exhibit linearly dispersive fourfold degenerate points in the first Brillouin zone (FBZ) resembling Dirac semimetals. However, the introduction of SOC induces a phase transition to WSM states, with the number and position of Weyl points (WPs) varying depending on the composition of the alloy. For example, TaP has 12 WPs in the FBZ. The findings provide novel insights into the electronic properties of TaP_xAs_1−xcompounds and their potential implications for the development of topological materials for various technological applications.

 

Two-dimensional (2D) topological insulators (TIs) hold great promise for future quantum information technologies. Among the 2D-TIs, the TiNI monolayer has recently been proposed as an ideal material for achieving the quantum spin Hall effect at room temperature. Theoretical predictions suggest a sizable bandgap due to the spin–orbit coupling (SOC) of the electrons at and near the Fermi level with a nontrivial  2 topology of the electronic states, which is robust under external strain. However, our detailed first-principles calculations reveal that, in contrast to these predictions, the TiNI monolayer has a trivial bandgap in the equilibrium state with no band inversion, despite SOC opening the bandgap. Moreover, we show that electron correlation effects significantly impact the topological and structural stabilities of the system under external strains. We employed a range of density functional theory (DFT) approaches, including HSE06, PBE0, TB-mBJ, and GGA+ U , to comprehensively investigate the nontrivial topological properties of this monolayer. Our results demonstrate that using general-purpose functionals such as PBE-GGA for studying TIs can lead to false predictions, potentially misleading experimentalists in their efforts to discover new TIs. 

In this study, we investigate the enhancement of exchange bias in core/shell/shell structures by synthesizing single inverted core/shell (Co-oxide/Co) and core/shell/shell (Co-oxide/Co/Co-oxide) nanostructures through a two-step reduction and oxidation method. We evaluate the magnetic properties of the structures and study the effect of shell thickness on the exchange bias by synthesizing various shell thicknesses of Co-oxide/Co/Co-oxide nanostructures. The extra exchange coupling formed at the shell–shell interface in the core/shell/shell structure leads to a remarkable increase in the coercivity and the strength of the exchange bias by three and four orders, respectively. The strongest exchange bias is achieved for the sample comprising the thinnest outer Co-oxide shell. Despite the general declining trend of the exchange bias with Co-oxide shell thickness, we also observe a nonmonotonic behavior in which the exchange bias oscillates slightly as the shell thickness increases. This phenomenon is ascribed to the dependence of the antiferromagnetic outer shell thickness variation at the expense of the simultaneous opposite variation in the ferromagnetic inner shell.