材料科学
Oxide superlattices represent a potent avenue for tailoring emergent electronic phases through sophisticated interfacial charge transfer and dynamic lattice distortions. This study systematically investigates the structural and electronic…
Inorganic lead-free double perovskites represent particular interest as non-toxic and stable material platform for optoelectronic applications. Here, we employ Brillouin light scattering spectroscopy to investigate the elastic properties…
Ferroelectric HfO2 is a promising candidate for next-generation memory devices due to its CMOS compatibility and ability to retain polarization at nanometer scales. However, the polar orthorhombic phase (Pca2_1) responsible for…
We present a first-principles framework for the calculation of phonons in nanostructures with cyclic and/or helical symmetry. In particular, we derive a cyclic- and helical-symmetry-adapted representation of the dynamical matrix at…
Strong coupling between optical and magnetic excitations could enable contactless, spatially resolved, or ultrafast interrogation and control of magnetism in two-dimensional (2D) materials and devices. The layered 2D A-type antiferromagnet…
Controlling resonant Raman scattering in two-dimensional semiconductors typically requires tuning the excitation energy to match excitonic transitions. Here we show that mechanical deformation can achieve the same effect without changing…
We develop FIRE-Swap, a first-principles framework for sampling intrinsic compositional structures in complex perovskites with machine-learning interatomic potentials (MLIPs). Using both dedicated and universal MLIPs, we study the relaxor…
The dependence of transformation pattern in superelastic NiTi tubes on tube outer diameter D and wall-thickness t is investigated through quasi-static uniaxial tension and large-rotation bending experiments. The evolution of outer-surface…
Magnetic exchange interactions (MEIs) in kagome magnets exhibit rich features due to the interplay of charge, spin, orbital and lattice degrees of freedom, giving rise to a variety of exotic quantum states. Through first-principles…
The Dzyaloshinskii-Moriya interaction (DMI), which originates from spin-orbit coupling and relies on broken inversion symmetry, is recognized as a key ingredient in forming magnetic skyrmions. However, most 2D magnets exhibit inversion…
We report experimental and theoretical investigations on the quaternary Heusler alloy CoRuTiGe, synthesized using the arc melting technique. Crystal structure analysis reveals a tetragonal structure at room temperature. Magnetization…
The emergence of two-dimensional magnets within the van der Waals toolkit has introduced unprecedented opportunities to develop ultrathin spintronic technologies. Strong coupling between spin and optical properties in such materials can…
Electronic flat bands can lead to rich many-body quantum phases by quenching the electron's kinetic energy and enhancing many-body correlation. The reduced bandwidth can be realized by either destructive quantum interference in frustrated…
Chiral crystals exhibit useful handedness-dependent properties, including spin selectivity and circularly polarized light sensitivity, yet controlling which enantiomer forms during synthesis remains a central challenge. Existing approaches…
The controlled propagation of spin textures at bifurcations is a critical challenge for racetrack-based logic devices. Here, we investigate the effect of longitudinal and transverse magnetic fields on the propagation of magnetic…
The rational design of new materials emerges as an important direction to explore new topological materials, which is based on the understanding of the correlation between crystal and electronic structures. In this paper, we perform a…
We present a comprehensive first-principles investigation of defects in 4$H_b$-TaS$_2$. In this layered transition metal dichalcogenide, charge transfer between alternating Mott-insulating 1T and metallic 1H layers gives rise to exotic…
Determining transition states (TSs) of surface reactions is central to understanding and designing heterogeneous catalysts but remains computationally prohibitive with density functional theory (DFT). While machine learning potentials…
Ion irradiation is a versatile tool for nanostructuring surfaces, yet the roles of energy deposition and dissipation at the surface and in ultrathin materials remain poorly understood. In this study, we investigate nanopore formation in…
The practical utilization of MnP in chiral spintronic devices is fundamentally constrained by its low helical ordering temperature ($T_{\rm S}$). Here, we demonstrate that Ru substitution in Mn$_{1-x}$Ru$_x$P single crystals drives a highly…