Materials Science
Materials with interesting physical properties are often designed based on our understanding of the target physical effects. The physical properties can be either explicitly observed ("apparent") or concealed by the perceived symmetry…
We present a first-principles study of the multimode Jahn-Teller (JT) effect in the exctied $^{3}E$ state of the negatively charged nitrogen-vacancy (NV) center in diamond. Using density functional theory combined with an intrinsic…
The second-order optical susceptibility of semiconductors $\chi_{ijk}^{(2)}(-2\omega;\omega,\omega)$ finds application in metrology, spectroscopy, telecommunications, material characterization, and quantum information. Pioneering…
Accurate structural relaxation is critical for advanced materials design. Traditional approaches built on physics-derived first-principles calculations are computationally expensive, motivating the creation of machine-learning interatomic…
Topology, as a mathematical concept, has been introduced into condensed matter physics since the discovery of quantum Hall effect, which characterizes new physical scenario beyond the Landau theory. The topologically protected physical…
The increasing importance of artificial intelligence and machine learning in materials research has created demand for automated, high-throughput characterization techniques capable of rapidly generating large data sets. We describe here a…
While defects are unavoidable in crystals and often detrimental to material performance, they can be a key ingredient for inducing functionalities when tailored. Here, we demonstrate that an A-site-deficient perovskite Y$_{1/3}$TaO$_3$…
The toxicity and stability issues of lead-based perovskites motivate the search for non-toxic, durable alternatives. This work examines lead-free $\mathrm{Mg_3ZBr_3}$ ($Z=\mathrm{As,Sb,Bi}$) halide perovskites as optoelectronic materials,…
The development of altermagnets is fundamentally important for advancing spintronic device technology, but remains unpractical for the weak spin splitting in most cases, especially in two-dimensional materials. Based on spin group symmetry…
Strain gradients, ubiquitous in flexible devices and epitaxial nanostructures, are a major blind spot for thermal transport in \b{eta}-Ga2O3. We establish that strain gradient unlocks a thermal conductivity (k) suppression mechanism…
Field evaporation in atom probe tomography (APT) includes known processes related to surface migration of atoms, such as the so-called roll-up mechanism. They lead to trajectory aberrations and artefacts on the detector. These processes are…
Dislocations are line defects in crystals that multiply and self-organize into a complex network during strain hardening. The length of dislocation links, connecting neighboring nodes within this network, contains crucial information about…
We present the synthesis and study of the magnetic and electronic properties of NiFe2O4/{\gamma}-Al2O3/SrTiO3 heterostructure. The {\gamma}-Al2O3/SrTiO3 interface hosts a high-mobility two-dimensional electron gas (2DEG) with large…
Altermagnetism is an unconventional form of antiferromagnetism characterized by momentum-dependent spin polarization of electronic states and zero net magnetization, arising from specific crystalline symmetries. In the presence of…
Laser-induced forward transfer (LIFT) printing is a versatile technique to realize micro/nano-scale additive manufacturing of functional materials, including metals and semiconductors. However, the crystallization phenomena during LIFT…
Altermagnets exhibit nonrelativistic spin splitting due to the breaking of time-reversal symmetry and have been garnering significant attention as promising materials for spintronic applications. In contrast, conventional antiferromagnets…
The difference between free surface energy and fracture toughness in amorphous silica is studied via multi-scale simulations. We combine the homogenization of a molecular dynamics fracture model with a phase-field approach to track and…
A quantitative measure of symmetry breaking is introduced that allows the quantification of which symmetries are most strongly broken due to the introduction of some kind of defect in a perfect structure. The method uses a statistical…
La-Fe-Si-based alloys are among the most application-ready magnetocaloric materials for room-temperature magnetic refrigeration. Powder metallurgy methods have been previously demonstrated to successfully produce structures with sub-mm…
Functionalization of nanoporous metallic materials enables the tailoring of surface chemistry and morphology in nanostructured materials, optimising their performance for electrocatalytic and sensor applications. Liquid phase chemical…