Materials Science
We present a formulation of the full multiple-scattering theory of X-ray absorption spectroscopy (XAS) for disordered systems based on the augmented-space method of Mookerjee. Both substitutional (chemical) and thermal (vibrational)…
Bulk hexagonal diamond has been synthesized by independent routes, but its structure remains contested: the two recent refinements disagree even on the sign of the difference between its two inequivalent bond lengths, 238~m\AA{} apart, and…
Wrinkling instabilities in stiff films on compliant substrates are strongly affected by spatial fluctuations in film stiffness. We develop a homogenized instability theory for one-dimensional film--substrate systems with random bending…
By combining the Landau--Lifshitz--Gilbert equation with Brownian rotational dynamics of magnetic nanoparticles (MNPs), we theoretically investigate the role of particle rotation through easy-axis reorientation in magnetic fluid…
Fully suspended thin films can decouple substrate effects and provide additional tuning degrees of freedom compared with their substrate-supported counterparts, making them unique platforms for next-generation thin film devices. Here we…
We use first-principles calculations and multipole analyses to demonstrate the relationship between ferroaxiality and chirality in the prototypical ferroaxial material K2Zr(PO4)2. Using the atomic-site electric toroidal monopole as a…
High-entropy perovskite oxides (HEPOs) represent a chemically complex class of materials with promising functional properties, yet their vast compositional space and, chemical/structural disorder pose significant challenge for accurate…
The rare earth nitrides are the only series of intrinsic ferromagnetic semiconductors where the interplay of spin and unquenched orbital angular momentum provides access to a range of magnetic behaviour. Furthermore, the magnetic properties…
The in-plane anomalous Hall effect (IPAHE), driven by an in-plane net magnetization or an applied magnetic field, challenges the conventional anomalous Hall paradigm. Despite growing interest, a unified symmetry principle governing these…
Development of specialized imaging and spectroscopy states in transmission electron microscopy is needed for novel applications, such as flexible momentum-resolved high energy-resolution spectroscopy. This task is complicated by the need to…
Understanding the evolution of magnetic order in the two-dimensional limit remains a central challenge in van der Waals magnets, where thermodynamic measurements are constrained by the femtogram-scale mass of exfoliated flakes. Here, we use…
We present a study of the perovskite Ca0.4Sr0.6TiO3 using variable temperature transmission electron microscopy (TEM) and powder X-ray diffraction (PXRD). At room temperature and below, PXRD shows that the material adopts an orthorhombic…
Dislocation loops govern the properties of crystalline materials, but extracting their detailed characteristics from atomistic simulations is difficult when loops are fragmented or embedded in compact defect debris. We present…
Designing nonlinear piezoelectricity requires suppressing the linear piezoelectric coefficient without extinguishing higher-order electromechanical response, yet a general and reconfigurable route remains lacking. Here we introduce…
Phase-field approaches to fracture, initially designed as regularization of the Griffith model of brittle fracture, are now commonly viewed as gradient-damage models whose regularization length becomes a material property driving crack…
Hybrid heterostructures combining two-dimensional semiconductors with ferroelectric materials offer a versatile route to actively control light-matter interactions at the nanoscale. Here, we report all-optical, light-induced…
Controlling phase selection among competing charge-density-wave (CDW) instabilities remains challenging in two-dimensional materials. Here, first-principles calculations show that Janus-induced intrinsic tensile strain redirects the off-M…
Carrier mobility and optical absorption are key performance parameters of oxide semiconductors in transparent and flexible displays. We use a newly developed density-functional perturbation theory with a self-consistent Hubbard correction…
Rhombohedral graphene multilayers provide a moir\'e-free platform for correlated and topological flat-band physics, but direct, transfer-free epitaxial access to thickness-tunable multilayers remains limited. Here we report a one-step…
Perovskite oxides can reversibly accommodate substantial changes in oxygen stoichiometry, making them attractive for clean-energy technologies including chemical looping and oxygen storage. Despite extensive efforts to optimize their redox…