材料科学
Positional polymorphism in solids refers to locally disordered unit cells that, on average, reproduce the high-symmetry structures observed in diffraction experiments. Standard theories of electron-phonon interactions fail to describe the…
Proximity ferroelectricity is a novel paradigm for inducing ferroelectricity, where a non-ferroelectric polar material, which is unswitchable with an external field below the dielectric breakdown field, becomes a practically switchable…
Bi2O2Se belongs to a group of quasi-2D semiconductors that can replace silicon in future high-speed/low-power electronics. However, the correlation between crystal/band structure and other physical properties still eludes understanding:…
Altermagnets are a novel platform to realize exotic electromagnetic properties distinct from those of conventional ferromagnets and antiferromagnets. We report results of micro-focused angle-resolved photoemission spectroscopy (ARPES) on…
We study the edge state properties of a two-dimensional kagome lattice using a tight-binding approach, focusing on the role of lattice termination, spin-orbit coupling, and magnetic order. In the pristine limit, we show that the existence…
Two-dimensional unconventional magnetism has recently attracted growing interest due to its intriguing physical properties and promising applications in spintronics. However, existing studies on stacking-induced unconventional magnetism…
This paper rigorously analyzes bond failure in the peridynamic theory of solid mechanics, which is a fundamental component of fracture modeling. We compare analytically and numerically two common bond-failure criteria:~{\em critical…
The stability of mixed halide perovskites against phase separation is crucial for their optoelectronic applications, yet difficult to rationalize due to the interplay of enthalpic, configurational, and dynamical effects. Here we present a…
Spin-orbit coupling (SOC) is incorporated into the phaseless plane-wave-based auxiliary-field quantum Monte Carlo (pw-AFQMC) method. This integration is implemented using optimized multiple-projector norm-conserving pseudopotentials, which…
The recent identification of $\alpha$-MnTe as a candidate altermagnet has attracted considerable interest, particularly for its potential application in magnetic random-access memory. However, the development of high-quality thin films -…
The non-relativistic spin-momentum locking in altermagnets gives rise to a time-reversal-odd spin Hall effect, known as the altermagnetic spin-splitting effect (ASSE). Although ASSE was first reported in RuO$_2$, subsequent experiments have…
Quantum spin rings represent fundamental model systems that exhibit distinctive quantum phenomena-such as quantum critical behavior and quasiparticle excitations-arising from their periodic boundary conditions and enhanced quantum…
Cation-disordered solids offer a rich chemical landscape where local coordination, lattice responses, and configurational disorder collectively, yet often implicitly, govern ion transport. In cation-disordered rocksalt oxides, Li+ diffusion…
Gold in crystalline compounds is typically only stable in oxidation states Au1+ and Au3+. Even compounds with nominal Au2+ usually disproportionate into Au1+ and Au3+. Recently, Cs4Au3Cl12 was synthesized, where gold took the 2+ state in…
Machine Learning Interatomic Potentials (MLIPs) are a modern computational method that allows achieving near-quantum mechanical accuracy (DFT) while still describing large-scale systems in molecular dynamics (MD) simulations. In this work,…
Silver interlayers have been shown to enable smooth lithium deposition and cycling in anode-free solid-state batteries. Here, we report the atomic structure of the Ag and Li interface, showing that Li preferentially plates as FCC on both…
We investigate the thermoelectric properties of two newly synthesized columnar double halide perovskites Cs$_2$AgPdCl$_5$ and Cs$_2$AgPtCl$_5$. These materials accommodate a distorted local polyhedral architecture with tetrahedral symmetry…
Homogeneous in-plane biaxial tensile strain strengthens the out-of-plane van der Waals interaction in \MoS\ bilayers (BLs) and can be used to fine-tune their terahertz (THz) oscillations. Using ultralow-frequency Raman spectroscopy on…
Hybrid heterostructures combining transition metal dichalcogenides (TMDs) with light-harvesting dyes are promising materials for next-generation optoelectronics. Yet, controlling and understanding interfacial charge transfer mechanisms in…
Coupled ionic and electronic transport underpins processes as diverse as electrochemical energy conversion, biological signaling, and soft adaptive electronics. Yet, how chemical environments such as pH modulate this coupling at the…