材料科学
Topological insulators (TIs) and topological crystalline insulators (TCIs) are materials with unconventional electronic properties, making their discovery highly valuable for practical applications. However, such materials, particularly…
Silicon (Si) is the primary donor dopant in gallium nitride (GaN), introduced through epitaxial growth or ion implantation. However, precise control over Si diffusion remains a critical challenge for high-performance device applications.…
The generation of time-reversal-odd spin-current in metallic altermagnets has attracted considerable interest in spintronics. However, producing pure spin-current in insulating materials remains both challenging and desirable, as insulating…
Accurate modelling of magnetism is pivotal for elucidating the microscopic origins of magnetic phenomena in functional materials. However, for a specified class of materials, such as random dilute ferromagnets or alloys, the reliance on…
The ability to discover new materials with desirable properties is critical for numerous applications from helping mitigate climate change to advances in next generation computing hardware. AI has the potential to accelerate materials…
The Green-Kubo lattice thermal conductivity computed using the full classical heat current of a crystalline solid is compared with results obtained from the quadratic component of the heat current and from the commonly used Peierls heat…
Co-adsorption of Bi and Sb on Ag(111) at room temperature yields a single-layer Bi(1-x)Sb(x) alloy with a rectangular 3xsqrt(3) structure containing four atoms per unit cell (2/3 ML total coverage) and lacking long-range chemical order. We…
The coherent nonlinear dynamics between collective excitations, such as magnons and phonons, drive emergent phenomena in quantum materials, yet their direct observation remains a central challenge. Here, using double-terahertz-pump…
Integrating two-dimensional van der Waals magnets into field-effect spintronic devices requires robust charge stability and tunable spin responses. In this study, we investigate the electronic, topological, magnonic, and magneto-optical…
The interaction between neighboring cracks has been shown to strongly influence the fracture behavior of graphene. While previous studies focused primarily on crack spacing, the role of crack width remains poorly understood. Here,…
Ferroelectric domain variants that are energetically equivalent are expected to remain preserved during polarization reversal under a symmetry-preserving electric field. However, recent experiments on relaxor-ferroelectric crystals have…
We propose to adapt the confined pseudo-atomic orbitals underpinning the precalculated Slater-Koster (SK) interaction tables in Density Functional Tight Binding (DFTB) to local atomic environments. We demonstrate significant improvement in…
Spontaneous symmetry breaking underlies functional electronic phenomena in quantum materials. Breaking space-inversion ($\mathcal{P}$) or time-reversal ($\mathcal{T}$) symmetry can generate spin-split electronic bands central to modern…
UiO-66 is the most widely studied metal-organic framework (MOF), on account of its structural tunability given by its capacity of sustaining high amounts of point defects in its structure. Its synthesis mechanism is largely unknown, with…
Data-centric materials science is changing how materials are discovered, optimized, manufactured, and qualified, yet many deployment-limiting materials problems still depend on experimental, processing-rich, device-level, and field-relevant…
The rate capability of layered lithium nickel manganese cobalt oxide (NMC) cathode materials plays a decisive role in high-power applications such as fast charging, necessitating a detailed understanding of lithium-ion diffusion. However,…
The $GW$ method for calculating quasi-particle energies of solids commonly begin from a DFT Hamiltonian and Kohn-Sham orbitals in a plane wave basis. Screening of the coulomb interaction is implemented using the inverse dielectric function…
We report the demonstration and analysis by combined scanning-tunneling-microscopy and optical microspectroscopy of a 2D phase change experienced by a self-assembled zinc phthalocyanine (ZnPc) monolayer adsorbed on graphene. To probe the…
Understanding the relationship between morphology and performance in organic solar cells is essential for developing devices that are both high performing and resilient to aging. This work introduces a unique method capable of calculating…
The polymorphism of organic/metal interfaces influences many of their properties. As a result, a host of contemporary research focuses on analyzing the factors which are pertinent for modifying polymorphism. In this work, we elucidate how…