Materials Science
We describe an all-electron implementation of the Bethe-Salpeter equation (BSE) for the calculation of optical absorption spectra in the full-potential linearized augmented-plane-wave (FLAPW) method. So far, FLAPW implementations have…
Paucity of naturally occurring noncentrosymmetric materials is stimulating growing interest in engineered two-dimensional systems for nonlinear optical applications. Here, we show that breaking inversion symmetry in centrosymmetric bilayer…
Charge transport in polymers, such as polyacrylonitrile (PAN), is crucial for electronics and energy storage. For instance, PAN can transport cations e.g., Li+, by facilitating dynamic cation-nitrile coordination in batteries. However,…
Atomic structures of nanomaterials are inherently dynamic, continuously reshaped through interactions with chemical species and external stimuli. Such dynamics are further amplified as the size and dimensionality of nanomaterials are…
Topological semimetals offer a rich platform for exploring massless fermion physics and realizing exotic properties with potential technological applications. GdPS, a magnetic semiconductor derived from the nodal-line semimetal ZrSiS…
Dopamine levels are linked to neurological illnesses like Parkinson's and Alzheimer's. Thus, reliable and sensitive detection of dopamine is crucial for early diagnosis and surveillance of neurodegenerative diseases. Non-noble-metal-based…
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…