材料科学
Refractory multi-principal element alloys (RMPEAs) represent a novel class of alloys characterized by an extensive compositional design space and the potential for exceptional mechanical performance under extreme conditions. While accurate…
Ferroelectric higher-order topological insulators (HOTIs) exhibit tunable physical properties arising from the interplay between ferroelectric polarization and band topology. This work investigates the topological origin of two classes of…
Materials informatics is increasingly used to support modelling, analysis and design across the length scales of materials science, from atomistic simulations to microstructural characterisation and continuum descriptions. Despite rapid…
Grain boundary plane distributions are widely used to infer the mechanisms governing grain boundary formation in polycrystalline materials. We show that such interpretations are inherently ambiguous. Using a unified eight-parameter boundary…
Novelty in materials discovery requires candidates to be distinct, non-redundant, and thermodynamically plausible. While crystallographic databases continue to expand in both size and complexity, making efficient and reliable novelty…
Rare-earth-ferrimagnetic oxides are emerging as attractive platforms for investigating ultrafast spin dynamics. Here, we study the photoinduced magnetization dynamics of epitaxial NiCo2O4 (NCO) thin films by time-resolved magneto-optical…
beta-Ga2O3 is a promising material for next-generation power electronics; however, its performance is strongly affected by lattice defects such as dislocations. In this study, we demonstrate three-dimensional (3D) visualization of…
Integrating two-dimensional semiconductors such as MoS$_2$ with dielectric materials remains a central challenge for their use in future logic technologies. While seed layers are typically introduced to promote dielectric nucleation and…
While the recursive property of entropy is well known in information theory, it is rarely utilized in thermodynamics, despite entropy originating in this field. Moreover, computational tools to implement this concept within first-principles…
Electron microscopy techniques are instrumental in the characterization of energy storage materials, with atomic resolution images providing the detailed structural features that are needed to understand their properties. Atomically…
Metal-site density strongly influences oxygen reduction activity and selectivity in M-N-C electrocatalysts, but the descriptors that predict these trends remain under debate. Here, we compare spin state and the potential of zero charge as…
Two-dimensional (2D) van der Waals (vdW) heterostructures (HSs) provide a versatile platform for tailoring electronic, optical, and magnetic properties via proximity effects at their interfaces. In this work, we explore the optical response…
Altermagnetism combines momentum-dependent spin splitting of opposite-spin channels with zero net magnetization, enabling electric-field control of spin transport that is robust against external magnetic fields. Although widely explored in…
In this review, from crystallographic symmetry to amorphous local polyhedra arrangement and combinations, we examine inorganic solid state electrolytes through the lens of structure property relationships, with oxides, sulfides, and halides…
We have investigated NdCo2-xNix cubic Laves compounds with 0 <= x <= 1 using neutron diffraction and bulk magnetization measurements to study the influence of partial Ni substitutions of Co on the phase transitions and the magnetocaloric…
Advancement in quantum information and quantum technologies has ushered in a new era of technological revolution in large scale atomistic simulation and efficient system on a chip device fabrication. This has led to innovative ways of…
The dynamics of magnetization near a stable equilibrium in ferromagnetic nanomagnets are examined within the Landau--Lifshitz--Gilbert (LLG) framework. For a small angle precession, the dependence of ferromagnetic resonance (FMR) frequency,…
Antiferromagnetic FePS3 has recently gained significant interest in its potential applications in spin-related devices. Here, we show that in-plane structural anisotropy has a major impact in shaping the optical responses of FePS3…
Variational quantum algorithms offer a promising framework for solving eigenvalue problems on near-term quantum hardware, yet their applicability beyond electronic structure calculations remains relatively unexplored. In this work, we…
Phase-field models for anisotropic fracture employ two complementary mechanisms: (i) the anisotropic crack density function, controlling direction-dependent fracture resistance, and (ii) the anisotropic strain energy, governing the fracture…