Rajibul Islam

Topological materials exhibit unique electronic structures that underpin both fundamental quantum phenomena and next-generation technologies, yet their discovery remains constrained by the high computational cost of first-principles calculations and the slow, resource-intensive nature of experimental synthesis. Recent machine-learning approaches, such as the heuristic topogivity rule, offer a data-driven prescreening tool by quantifying each element's intrinsic tendency toward topological behavior. Here, we develop a hybrid quantum-classical neural network (HQCNN) that extends this rule into a quantum-inspired formulation. Within this framework, the HQCNN maps compositional descriptors to quantum probability amplitudes, naturally introducing pairwise interelement correlations inaccessible to classical heuristics. The physical validity of these correlations is substantiated by constructing an equivalent complex-valued neural network (CVNN), confirming both the consistency and interpretability of the formulation. Retaining the simplicity of chemical reasoning while embedding quantum-native features, our quantum-inspired rule enables efficient and generalizable topological classification. High-throughput screening combined with first-principles (DFT) validation reveals five previously unreported topological compounds, demonstrating the enhanced predictive power and physical insight afforded by quantum-inspired heuristics.

The Dirac cone originates from the bulk topology, yet its primary contribution comes from the surface since spatially, the Dirac state emerges at the boundary between the trivial and topological phases. At the same time, the Rashba states emerge in regions where inversion symmetry is broken. On the surface of the centrosymmetric topological insulators, both Rashba and Dirac bands are present and their hybridization produces the giant Rashba effect, modifying both Rashba's and Dirac's bands. Therefore, pure Rashba and Dirac fermions are inherently incompatible on the surface of centrosymmetric topological insulators if the material is homogeneous. Inspired by recent experiments, we focused on the (111) polar surface of PbSe, which becomes a topological crystalline insulator under compressive strain, and we established the conditions under which a topological system can simultaneously host pure Rashba and Dirac surface states close to the Fermi level. The coexistence of pure Dirac and Rashba dispersions is only possible in a non-homogeneous centrosymmetric topological insulator, where the spatial origins of the two bands are effectively separated. In the experimentally observed case of PbSe, we demonstrate that a metallic overlayer induces a strong electrostatic potential gradient in the subsurface region, which in turn generates the electric field responsible for Rashba splitting in the subsurface layers. Consequently, in PbSe(111), the Rashba states arise from subsurface layers, while the Dirac states live mainly on the surface layers. Finally, we compare the properties of the Rashba in the trivial and topological phases; the calculated Rashba coefficient agrees qualitatively with the experimental results.

Ternary two-dimensional (2D) transition metal chalcogenides have gained immense attention because of their ability to overcome the intrinsic limitations of their binary counterparts. Layered 2D materials are important for future electronic and photonic devices owing to their low structural symmetry and in-plane anisotropy with tunable bandgap. Herein, the electronic structure and detailed vibrational properties of bulk ZrGeTe4 layered single crystals were investigated using angle-resolved photoemission spectroscopy (ARPES) and Raman scattering (RS). The ARPES results revealed an anisotropic Fermi surface of different momentum along kx and ky from the zone center and an anisotropic band structure with varying band curvatures along the high-symmetry directions. Furthermore, the RS of ZrGeTe4 was investigated under different polarizations and varying temperatures. The polarized RS exhibited twofold and fourfold symmetry orientations in different configurations, revealing the anisotropic phonon dispersions for bulk ZrGeTe4. The observed softening of Raman modes was corroborated with the anharmonic phonon dispersion, which was further supported by our third-order force constant calculations of thermal transport using density functional theory. Low lattice thermal conductivity with increasing temperature is linked with enhanced phonon–phonon scattering, which is evident from the decreased phonon lifetime and peak linewidth. In addition to these fundamental aspects, the anisotropic nature and unique layered structure of such materials reveal their bright future for next-generation nanoelectronic applications.

The manipulation of spin-phonon coupling in both formations and explorations of magnetism in two-dimensional van der Waals ferromagnetic semiconductors facilitates unprecedented prospects for spintronic devices. The interlayer engineering with spin-phonon coupling promises controllable magnetism via organic cation intercalation. Here, spectroscopic evidence reveals the intercalation effect on the intrinsic magnetic and electronic transitions in quasi-two-dimensional Cr₂Ge₂Te₆ using tetrabutyl ammonium (TBA⁺) as the intercalant. The temperature evolution of Raman modes, E_g³ and A_g¹, along with the magnetization measurements, unambiguously captures the enhancement of the ferromagnetic Curie temperature in the intercalated heterostructure. Moreover, the E_g⁴ mode highlights the increased effect of spin-phonon interaction in magnetic-order-induced lattice distortion. Combined with the first-principle calculations, we observed a substantial number of electrons transferred from TBA⁺ to Cr through the interface. The interplay between spin-phonon coupling and magnetic ordering in van der Waals magnets appeals for further understanding of the manipulation of magnetism in layered heterostructures.

Ferromagnetic insulators (FMIs) have widespread applications in microwave devices, magnetic tunneling junctions, and dissipationless electronic and quantum-spintronic devices. However, the sparsity of the available high-temperature FMIs has led to the quest for a robust and controllable insulating ferromagnetic state. Here, we present compelling evidence of modulation of the magnetic ground state in a SrCoO2.5 (SCO) thin film via strain engineering. The SCO system is an antiferromagnetic insulator with a Neel temperature, TN, of ∼550 K. Applying in-plane compressive strain, the SCO thin film reveals an insulating ferromagnetic state with an extraordinarily high Curie temperature, TC, of ∼750 K. The emerged ferromagnetic state is associated with charge-disproportionation (CD) and spin-state-disproportionation (SSD), involving high-spin Co2+ and low-spin Co4+ ions. The density functional theory calculation also produces an insulating ferromagnetic state in the strained SCO system, consistent with the CD and SSD, which is associated with the structural ordering in the system. Transpiring the insulating ferromagnetic state through modulating the electronic correlation parameters via strain engineering in the SCO thin film will have a significant impact in large areas of modern electronic and spintronic applications.

Ternary layered single crystals of HfGeTe4 have been synthesized and systematically investigated to study their electronic and vibrational properties using angle-resolved photoemission spectroscopy and Raman scattering (RS) spectroscopy. The experimental results were supported through density functional theory by calculating the electronic band structures, phonons dispersion, lattice thermal conductivity (κL), and phonon lifetimes. The measured Fermi surfaces represent integrated intensities at different binding energies along the opposite symmetry directions, revealing the anisotropic Fermi surfaces. Their band structure shows different band curvatures in the high symmetry direction with anisotropic band dispersions. Moreover, the change in magnetoresistance under different orientations reveals anisotropic electrical conductivity, which further supports our results of 2D anisotropic crystals. HfGeTe4 shows a strong in-plane anisotropic response under polarized RS with phonon intensities changing with the rotation angle, manifesting twofold and fourfold symmetry orientations. Furthermore, the Raman scattering spectra show phonon softening observed with increasing temperature, which could be attributed to the phonon anharmonicity estimated from both the frequency shift and linewidth. The results were further supported by lattice-dynamics calculations. We have found very low lattice thermal conductivity (∼0.31 Wm−1 K−1 at 300 K), which decays as the temperature is increased due to enhanced phonon–phonon scattering, as confirmed by the decreased phonon lifetimes at higher temperatures. The unique structure of this material coupled with the anisotropy and strong phonon anharmonicity depicts significant potential in 2D nanoelectronic applications.