材料科学
The manipulation of material properties by laser light holds great promise for the development of future technologies. However, the full picture of the electronic response to laser driving remains to be uncovered. We present a novel…
Developing inverse design methods for functional materials with specific properties is critical to advancing fields like renewable energy, catalysis, energy storage, and carbon capture. Generative models based on diffusion principles can…
The Bethe-Salpeter equation (BSE) is a powerful theoretical approach that is capable to accurately treat electron-hole interactions in materials in an excited state. We developed an ab initio framework based on the BSE to describe a…
GenL is a flexible program that can be used to simulate and/or fit X-ray reflectivity and X-ray diffraction data from epitaxial thin films exhibiting, for example, Laue oscillations. It utilizes a differential evolution within a genetic…
Altermagnets (AMs) have recently emerged as a distinct magnetic class bridging central features of ferromagnets (FMs) and antiferromagnets (AFMs), offering new opportunities for spin-based electronics. While they possess zero net…
Magnetic order is a fundamental property of materials, governing collective behavior and enabling a broad range of functionalities. Yet magnetic structure remains difficult to determine: experiments are costly and specialized, while…
Atomic-scale modeling has advanced rapidly through integration of machine learning, yet a key bottleneck remains. Even with an accurate potential energy surface and a clear target material, we still lack a practical atomistic dynamics…
Transparent conducting oxides (TCOs) are essential for the optoelectronics industry, but there is a critical gap in cost-effective methods to rapidly deposit low sheet resistance, high transmittance films without damaging delicate…
Thermal conductivity is a fundamental material property that plays a crucial role in understanding the dynamics and evolution of planetary interiors. Despite its importance, the thermal conductivity of seifertite and pyrite-type SiO$_2$…
Grain-boundary (GB) local stress is central to the initiation and evolution of long-term creep damage in polycrystalline superalloys. Owing to the high-dimensional nonlinear relationships between the GB stress response and multiple…
High-entropy spinel oxides provide an excellent platform for investigating entropy-stabilized correlated systems with strong configurational disorder. In this work, we systematically study the temperature evolution of the structural and…
Perovskite quantum dots (pQDs) are promising materials for optoelectronic and photocatalytic applications due to their unique optical properties. To enhance charge carrier extraction or injection donor/acceptor molecules can be tethered to…
The extension of ab-initio methods like density functional theory (DFT) to quantum dot (QD) geometries has enabled researchers to explore relationships between QD surface termination and electronic structure. However, fully utilizing the…
The creation and exploration of new materials under extreme pressure-temperature conditions has become increasingly reliant on laser-heated diamond anvil cell (LHDAC) techniques, which provide direct access to previously unexplored regions…
In core/shell quantum dots (QDs), the interface between semiconductors of different chemical character largely determines their optoelectronic properties. In III-V/II-VI systems, this boundary involves pronounced chemical and electronic…
We compare the predicted phase behaviour of lead (Pb) using three different interatomic potential models, including an embedded atom method (EAM), a modified embedded atom method (MEAM), and a neural network-based machine-learned model in…
We present a first-principles analysis of the wurtzite pseudo-ternary (Al,Sc,B)N to elucidate the structural origin of a decoupling between stiffness $C_{33}$ and piezoelectric response $e_{33}$ upon boron incorporation, using DFT-relaxed…
The spin and orbital angular momentum (SAM and OAM) are conceptually analogous, yet their roles in condensed matter systems have not been often treated on equal footing. While SAM has been extensively explored, OAM has long been regarded as…
Manipulating the lattice structure of ferroelectric quantum materials enables their use in low-power electronic devices, including field-effect transistors. WTe$_2$ is a Weyl-semimetal candidate and ferroelectric, both properties arising…
Non-bonded interactions govern structure, stability, and function across a wide range of solid-state materials, yet their chemical origins are often difficult to resolve from total energies alone. Here we generalize absolutely localized…