Materials Science (cond-mat.mtrl-sci)

Abstract: Complex oxides are mesmerizing material systems to realize multiple physical properties and functionalities by integrating different elements in a single compound. However, owing to the chemical instability, not all the combinations of elements can be materialized despite the intriguing potential expected from their magnetic and electronic properties. In this study, we demonstrate an epitaxial stabilization of orthorhombic Ru$^{3+}$ perovskite oxides: LaRuO$_3$ and NdRuO$_3$, and their magnetotransport properties that reflect the difference between non-magnetic La$^{3+}$ and magnetic Nd$^{3+}$. Above all, an unconventional anomalous Hall effect accompanied by an inflection point in magnetoresistance is observed around 1.3 T below 1 K for NdRuO$_3$, which is ascribed to topological Hall effect possibly due to a non-coplanar spin texture on Nd$^{3+}$ sublattice. These studies not only serve a new testbed for the interplay between spin-orbit coupling and Coulomb interaction but also open a new avenue to explore topological emergent phenomena in well-studied perovskite oxides.

Abstract: Understanding the inter-layer interactions in transition metal dichalcogenides (TMDs) based heterostructures plays a vital role owing to the symmetry of the structure, bandgap nature, and excitonic effects. In this present work, we have studied the structural and electronic properties of MX$_2$ (M= Mo/W, X= S/Se) heterobilayers using first-principles calculations based on density functional theory. Unlike the traditional homobilayers of TMDs, these heterobilayers result in broken inversion symmetry and alter their point group from D$_{3d}$ $\rightarrow$ C$_{3v}$. From the calculated Raman spectra of these heterobilayers, we have observed that the shear and layer breathing modes (LBM) at lower frequencies ($<$ 50 cm$^{-1}$), arise due to the interlayer interactions between the different monolayers. We have simulated the electronic properties using the G$_0$W$_0$ method and perceived the nature of the band gap which mainly depends on the chalcogen atoms. Our results clearly indicate that the band gap is of direct nature for hetero bilayers with different chalcogen atoms and indirect nature for the same chalcogen based heterobilayers, with a band gap range between 1.4 to 1.7 eV. The exciton states of these materials are calculated with the Bethe-Salpeter equation (BSE) and found that the binding energies of inter-layer exciton are of the order of $\sim$ 250 meV, which makes them useful for infrared optoelectronic applications. We have also examined the electronic properties under the effect of minimal strain and twist for different chalcogen-based TMDs, and it shows the band gap tunability from direct to indirect due to interlayer interactions.

Abstract: We study the effect of stacking faults on the topological properties of the magnetic topological insulator MnBi$_{2}$Te$_{4}$ (MBT) using density functional theory calculations and the Hubbard $U$ being tuned with many-body diffusion Monte Carlo techniques. We show that a modest deviation from the equilibrium interlayer distance leads to a topological phase transition from a non-trivial to a trivial topology, suggesting that tuning the interlayer coupling by adjusting the interlayer distance alone can lead to different topological phases. Interestingly, due to the locally increased interlayer distance of the top layer, a metastable stacking fault in MBT leads to a nearly gapless state at the topmost layer due to charge redistribution as the topmost layer recedes. We further find evidence of spin-momentum locking in the surface state along with a weak preservation of the band inversion in the near gapless state, which is indicative of the non-trivial topological surface states for the metastable stacking fault. Our findings provide a possible explanation for reconciling the long-standing puzzle of gapped and gapless states on MBT surfaces.

Abstract: In this paper, we introduce a novel design paradigm for modular architectured materials that allows for spatially nonuniform designs from a handful of building blocks, which can be robotically assembled for efficient and scalable production. The traditional, design-limiting periodicity in material design is overcome by utilizing Wang tiles to achieve compatibility among building blocks. We illustrate our approach with the design and manufacturing of an L-shaped domain inspired by a scissor-like soft gripper, whose internal module distribution was optimized to achieve an extreme tilt of a tip of the gripper's jaw when the handle part was uniformly compressed. The geometry of individual modules was built on a 3$\times$3 grid of elliptical holes with varying semi-axes ratios and alternating orientations. We optimized the distribution of the modules within the L-shaped domain using an enumeration approach combined with a factorial search strategy. To address the challenge of seamless interface connections in modular manufacturing, we produced the final designs by casting silicone rubber into modular molds automatically assembled by a robotic arm. The predicted performance was validated experimentally using a custom-built, open-hardware test rig, Thymos, supplemented with digital image correlation measurements. Our study demonstrates the potential for enhancing the mechanical performance of architectured materials by incorporating nonuniform modular designs and efficient robot-assisted manufacturing.

Abstract: We present ambient and high-pressure electrical transport and structural properties of recently discovered magnetic Weyl semimetal PrAlGe. Electrical resistivity at ambient pressure shows an anomaly at $T_C$ = 15.1 K related to the ferromagnetic transition. Anomalous Hall effect (AHE) is observed below $T_C$. We observe a 1.4 K/GPa increase of $T_C$ with pressure, resulting in $T_C$ $\approx$ 47 K at 23.0 GPa. Strong competition between Lorentz force and spin-scattering mechanisms suppressed by magnetic field is deduced from the magnetoresistance measurements under pressure. As in the ambient pressure case, the AHE is found to be present below $T_C$ up to the highest applied pressure. We observe a clear anomaly in the pressure dependence of $T_C$, magnetoresistance and Hall effect at 12.5 GPa suggesting the occurrence of a pressure-induced electronic transition at this pressure. X-ray diffraction (XRD) experiment under pressure revealed the lattice structure to be stable up to $\sim$19.6 GPa with the absence of any symmetry changing structural phase transition from the initial $I4_1md$ structure. Careful analysis of the pressure dependent XRD data reveal an isostructural transition near 11 GPa. Observed isostructural transition may be related to the pressure-induced electronic transition deduced from the magnetoresistance and Hall effect data.

Abstract: We investigate the stability of MnPb$_{2}$Bi$_{2}$Te$_{6}$ (MPBT), which is predicted to be a magnetic topological insulator (TI), using density functional theory calculations. Our analysis includes various measures such as enthalpies of formation, Helmholtz free energies, defect formation energies, and dynamical stability. Our thermodynamic analysis shows that the phonon contribution to the energy gain from finite temperature is estimated to be less than 10~meV/atom, which may not be sufficient to stabilize MPBT at high temperatures, even with the most favorable reactions starting from binaries. While MPBT is generally robust against the formation of various defects, we find that anti-site defect formation of $\text{Mn}_{\text{Pb}}$ is the most likely to occur, with corresponding energy less than 60~meV. This can be attributed to the significant energy cost from compressive strain at the PbTe layer. Our findings suggest that MPBT is on the brink of stability in terms of thermodynamics and defect formation, underscoring the importance of conducting systematic analyses of the stability of proposed TIs, including MPBT, for their practical utilization. This study offers valuable insights into the design and synthesis of desirable magnetic TI materials with robust stabilities.

Abstract: The atomic structure of the recently discovered antiferromagnetic Ga50Pd35.5Tb14.5 2/1 approximant to quasicrystal with the space group of Pa-3(No. 205), a = 23.1449(0) angstrom was determined by means of a single crystal X-ray diffraction. The refined structure model revealed two main building units, namely, a Tsai-type rhombic triacontahedron (RTH) cluster with three concentric inner shells and an acute rhombohedron filling the gaps in between the RTH clusters. One of the interesting findings was a very low number of chemically mixed sites in the structure, which amount to only 7.40 % of the all the atomic sites within an RTH cluster. In particular, a disorder-free environment was noticed within a nearest neighbor of an isolated Tb3+ ion, which is presumably one of the main contributors in enhancing antiferromagnetic order in the present compound. The second significant finding was the observance of an orientationally ordered trigonal pyramid-like unit with a height of 4.2441(7) angstrom at the center of the RTH cluster, which has never been observed in Tsai-type compounds before. Such unit is noticed to bring structural distortion to outer shells, in particular, to the surrounding dodecahedron cage being another possible contributor of the antiferromagnetic order establishment in the present compound. The results, therefore, are suggestive of a possible link between chemical/positional order and the antiferromagnetic order establishment.

Abstract: Based on the elementary band representations (eBR), some topologically trivial materials are classified as unconventional ones (obstructed atomic limit), where the eBR decomposition of electronic states is not consistent with the atomic valence-electron band representations. In the work, we identify that the unconventional nature can also exist in phonon spectra, where the eBR decomposition of the phonon modes is not consistent with atomic vibration band representations (aBR). The unconventionality has two types: type I is on an empty site; type II is on an atom site with non-atomic vibration orbitals. Our detailed calculations show that black phosphorus (BP) and 1H-MoSe$_2$ have unconventional both phonon spectra and electronic band structures. The BP has the type-I unconventional phonon spectrum, while 1H-MoSe$_2$ has the type-II one. The obstructed phonon modes are obtained for two types of unconventional phonon spectra.

Abstract: $BaWO_{4}$, $Ce_{2/3}\square_{1/3}WO_{4}$ and $La_{2/3}\square_{1/3}WO_{4}$ polycrystalline ceramics were synthesized by conventional solid-state reaction route. The effect of cation-deficiency on the crystallographic structure, microstructure and thermal properties of these scheelite-type compounds were investigated. X-ray diffraction was used to identify the single-phase scheelite structure of the studied ceramics. Scanning Electron Microscopy technique has revealed a homogenous and dense microstructure with a few micro-cracks. The thermal conductivity of $BaWO_{4}$ scheelite decreases from $1.3\pm0.2$ to $1.0\pm0.1 W m^{-1} K^{-1}$ in the range 373 K - 673 K. The cation-deficient scheelites $Ce_{2/3}\square_{1/3}WO_{4}$ and $La_{2/3}\square_{1/3}WO_{4}$ ceramics display an ultra-low thermal conductivity of $0.3\pm0.04 W m^{-1} K^{-1}$ and $0.2\pm0.03 W m^{-1} K^{-1}$ at 673 K, respectively. These materials exhibit among the lowest known values of thermal conductivity in crystalline oxides, in this temperature range. Therefore, they appear as very attractive for thermal barrier coating and thermoelectric applications.

Abstract: Herein, we report a minireview to give a brief introduction of applications of nanomaterials in the field of forensic science. The materials that have their size in nanoscale (1 - 100 nm) comes under the category of nanomaterials. Nanomaterials possess various applications in different fields like cosmetic production, medical, photoconductivity etc. because of their physio-chemical, electrical and magnetic properties. Due to the different characteristic property that nanomaterials have, they are widely employed in diverse domains. In various fields of forensic science such as fingerprints, toxicology, medicine, serology, nanomaterials are being used extensively. Large surface area to volume ratio of the materials in nano-regime makes the nanomaterials suitable for all these application with high efficiency. This review article briefs about the nanomaterials, their advantages and their novel applications in various fields, focusing especially in the field of forensic science. The basic idea of different areas of forensic science such as development of fingerprints, detection of drugs, estimating the time since death, analysis of GSR, detection of various explosives and for the extraction of DNA etc. has also been provided.