Materials Science
We redetermine the structure of the disordered metal-organic framework Zn(hba) (hba$^{2-}$ = the dianion of 4-hydroxybenzoic acid). Using single-crystal X-ray diffraction measurements, we characterise the structured diffuse scattering that…
Tantalum has been demonstrated as a promising material for superconducting qubits. However, comparatively little attention has been given to its nitrides. Tantalum nitride exhibits a range of stoichiometries, resulting in a variety of…
We propose a new mathematically exact method for computing unbiased Diffusion Monte Carlo (DMC) estimates of non-local operators. We demonstrate that the current state-of- the-art technique, Forward Walking, is only exact for local…
Reliable structure-property modeling is crucial for accelerating materials discovery, where crystal graphs and structure-derived crystallographic descriptions provide complementary geometric and semantic information. Existing multimodal…
The photovoltaic electric field of the bulk photovoltaic effect (BPE) reflects the intrinsic ability of ferroelectrics to separate photoexcited excitons into electrons and holes, and are essential parameters for applications such as…
Amorphous boron nitride (aBN) is a promising dielectric and protective coating, yet its nanoscale heat dissipation and elastic response remain poorly quantified. Here we synthesize a variety of BN thin films by borazine-based chemical vapor…
An analytical model to quantify large indentation force curves acquired on elastic thin films and living cells with spherical tip Atomic Force Microscopy (AFM) probes is presented. The model accounts for the bottom effect in the whole…
A major challenge in the modelling and simulation of grain boundaries (GBs) is the conflict between the system size and computation capability, which inherently restricts the computationally accessible boundary characters. We present an…
Surface contamination strongly affects the intrinsic properties of nanoscale materials, making its reliable identification and quantification crucial for both accurate experimental interpretation and nanofabrication. Although scanning…
Enabling reversible spin-splitting switching in stray-field-free altermagnets is promising for spintronic applications, but currently limited to a narrow class of polar materials. We propose a broader approach based on spin-induced improper…
The development of room temperature small-sized ferrimagnetic skyrmion materials is significant for topological spintronic device applications. As a room temperature ferrimagnetic material, the tetragonal Mn1.9Co0.1Sb crystal exhibits…
The development of new high-temperature ultrasmall-size skyrmion materials holds immense significance for the promising applications of topological spintronic devices. In this study, we demonstrate that a high-pressure synthesis technique…
The phase diagram of frozen water is famously rich: to date, over twenty crystalline polymorphs have been identified. Of the low-pressure 'ice I' family, hexagonal (Ih) is the principal form on Earth, while cubic (Ic) is much more elusive.…
This study systematically investigates Al-Zn grain boundary diffusion (GBD) treatment on sintered Nd-Fe-B magnets using $Al_{80}Zn_{20}$ alloy sheets as the diffusion source. The alloy sheets were placed at both ends of cylindrical samples…
Diffusion-based generative models with property guidance have emerged as a promising paradigm for inverse materials design by enabling the generation of crystalline materials with user-specified target properties. However, despite recent…
Rare-earth high-entropy oxides (RE-HEOs) have emerged as a promising class of functional ceramics for solid-state electrochemical applications due to their chemical complexity, structural tunability, and potential for fast oxygen-ion…
Crystal symmetry governs macroscopic physical properties and lattice dynamics in functional materials. We present a systematic application of tensor analysis and group theory to determine allowed physical-property tensors, vibrational-mode…
Artificial intelligence (AI) is accelerating materials prediction and design by enabling efficient exploration of chemical and structural spaces, with particular promise for novel materials discovery. However, novelty in materials discovery…
Momentum-dependent nonrelativistic spin splitting provides a symmetry fingerprint of collinear magnets and can govern unconventional electronic, magnonic, and transport phenomena. Whereas even-parity $s$-, $d$-, $g$-, and $i$-wave…
We develop a theoretical framework based on the Dynamical Projective Operatorial Approach (DPOA) to study the time- and angle-resolved photoemission spectroscopy (TR-ARPES) of pumped excitonic systems. Including Coulomb electron-electron…