Materials Science
Physical Unified Device Architecture (PUDA) is an AI-native hardware harness for self-driving laboratories (SDLs). Rather than building a human-centered graphical user interface (GUI) orchestration layer, PUDA creates a command-line runtime…
Accurate determination of Hubbard interaction parameters is essential for beyond-DFT approaches such as DFT+$U$, DFT+DMFT, and DFT+$U$+$V$ in correlated materials. In practice, however, these parameters are often chosen empirically,…
Machine learning (ML) is transforming materials discovery by enabling rapid prediction of properties that previously required computationally expensive first-principles calculations. Yet most current ML models remain fundamentally limited…
Fracture and calving of glaciers are key contributors to ice-mass loss and sea-level rise, yet predictive modeling remains challenging. Fracture in grounded glaciers is driven by gravitational forces and is typically studied within the…
This work is devoted to the mechanisms of dielectric response and electric conductivity of suspensions consisting of the nematic liquid crystal 5CB with different concentrations (from 0 to 10 wt.%) of ferroelectric BaTiO_3 nanoparticles…
Crystalline symmetries stabilize topological states with distinct electronic properties, while altermagnets exhibit momentum-dependent spin splitting without net magnetization. Here, we combine first-principles calculations with a minimal…
The interplay between ionic and electronic subsystems dictates the behavior of structural phase transitions in polar dielectrics, a coupling mediated by soft optical phonon modes. In incipient ferroelectrics such as SrTiO$_3$ (STO), strong…
Rare-earth iron garnets offer an ideal platform for exploring the interplay of low-energy excitations and the complex temperature-dependent magnetization dynamics. In these systems, exchange coupling between rare-earth and iron sublattices…
In order to appropriately capture large-scale material features and emergent phenomena via atomistic simulations, such as Molecular Dynamics (MD), the system scale can range up to hundreds of millions of atoms. However, the force-field…
Symmetric second-rank tensors are reported through magnitude-ordered principal values and axes. This representation folds tensor space: although the physical tensor remains smooth, the reported parameters develop cusps and exchange labels…
Aiming at two-dimensional materials for high-efficiency optoelectronics, WS$2$/ZnO heterostructures are computationally screened for their facet-dependent electronic properties and interfacial defect thermodynamics using first-principles…
Predicting the $\alpha \to \beta$ (grey-to-white) transition temperature in tin presents a longstanding challenge for atomistic simulations, with existing theoretical approaches over- or underestimating the experimental boundary (286 K) by…
Control of interlayer photocarrier dynamics is central to optoelectronic applications of van der Waals heterostructures, yet deterministic and spatially uniform tuning strategies remain limited. Here we show that stacking polarity provides…
The high-pressure structural behavior of $\beta^\prime$-Mn$_3$(PO$_4$)$_2$ was investigated using synchrotron X-ray diffraction up to 20 GPa combined with density-functional theory calculations. At ambient conditions,…
Molten fluoride salts are promising heat-transfer media for advanced molten salt reactors (MSRs), where reliable thermophysical property determination is critical for component design and safety. We present an integrated multiscale…
Phase change Ge_Sb_Te (GST) materials exhibit pronounced optical contrast and tunability driven by structural transformations, enabling a diverse range of photonic and optoelectronic applications. GST materials undergo reversible amorphous…
Designing machine-learning interatomic potentials involves achieving the precise representation of complex many-body interactions alongside the efficiency required for scalable molecular dynamics. We introduce Transformer Atomic Cluster…
The ferroelectric instability in superstructures, superlattices, quantum wires, and disordered solid solutions in the BaS--PbS system with the NaCl structure has been discovered and investigated using first-principles calculations within…
We demonstrate that antisymmetric Compton scattering can detect both the switching and the continuous rotation of the N\'eel vector in two-dimensional (2D) antiferromagnets. By probing magnetoelectric (ME) multipoles, which couple electric…
Twisted two-dimensional semiconductors provide a route to flat and topological moir\'e minibands, but systematic principles for organizing their material dependence have remained unclear. Here, we establish a high-throughput framework that…