材料科学
4D-STEM-based orientation and phase mapping has enabled rapid microstructure quantification that can be directly combined with standard TEM- and STEM-based imaging modes. Typically, orientation mapping is coupled with beam precession (i.e.…
We report a scalable molecular beam epitaxy strategy to achieve a low density of O-band electrically tunable InAs/InGaAs quantum dots (QDs) on GaAs(001) substrates. Our approach is based on a gradient deposition of InAs in the sub-ML regime…
The mechanism of anomalous superlinear temperature-dependent resistivity, $\rho (T)$, in the metallic unconventional clathrate BaNi$_2$P$_4$ was studied by examining its evolution with artificial disorder induced by low-temperature ($\sim$…
The temperature increase in the contact regions between solids in sliding contact can easily reach several hundred Kelvin and thereby dramatically affect friction and wear. The classical theories by Jaeger, Archard, and Greenwood, commonly…
Existing acoustic topological textures are predominantly constructed within velocity fields, where the corresponding physical observables typically exhibit harmonic temporal oscillations. In contrast, stationary topological acoustic…
In the present work, we performed calculations of the lattice thermal conductivity (LTC) and electron-phonon interactions in crystalline and amorphous gallium oxide. The calculations were performed by coupling a machine-learned interatomic…
Nd-Fe-B magnets are the most widely used high performance magnets in the world today, and remain the subject of both experimental and computational research aimed at understanding and optimizing them. Atomistic spin dynamics (ASD) is one…
Direct observation of nanoscale transformations in three dimensions (3D) is essential for understanding materials evolution under operating conditions, yet dynamic electron tomography remains limited by slow tilt series acquisition and by…
The recent proposal and observation of spin inertia, and the consequent high-frequency spin nutation mode, have raised key questions for our understanding of magnetization dynamics, especially considering its high relevance for magnetic…
Plasmons in low dimensional materials provide a powerful platform for nanoscale control of light matter interactions, yet strategies to tailor their coherence and dissipation remain limited. Here, we demonstrate that transition metal…
Revealing how heteroatom doping alters the local electronic structure of graphene is crucial for understanding and controlling its functional properties. In this study, we combine density functional theory (DFT) and machine learning (ML) to…
Wrinkles and nanobubbles are an integral and often unavoidable part of integrating 2D van der Waals semiconductors into actual device architectures. Despite their ubiquitous nature, quantitative correlation between such spatially…
Deterministic control of excitonic properties is key to advancing nanoscale optoelectronic and quantum technologies and to understanding diverse physical, optical, chemical, and biological phenomena. At the molecular scale, these properties…
We present systematic first-principles results for the electronic and magnetic properties of two-dimensional transition-metal trihalide monolayers MX3 (M = V, Cr, Mn, Fe, Ni, Pd; X = F, Cl, Br, I), focusing on their potential to host the…
Bulk materials are governed by both short-range and long-range interactions, both of which are naturally captured in conventional density functional theory (DFT) calculations through Ewald summation of electrostatic contributions. In…
The quasi-one-dimensional material Bi4I4 hosts two crystallographically similar polymorphs that realize distinct topological insulating phases separated by a first-order structural transition near room temperature. This transition occurs…
Topologically non-trivial nodes emerging from flat-band crossings not only enhance unconventional topological responses but also play a fundamental role in exploring correlation-driven topological physics. Here, we report the exceptionally…
Vacancy-ordered double perovskites have emerged as lead-free alternatives, offering remarkable stability and compositional tunability for optoelectronic applications. In this study, we provide first-principles insights into their electronic…
Solid materials may appear static, but at the atomic scale they are in constant vibrational motion. These vibrations, described by phonons, govern many key material properties, including structural stability, mechanical strength, optical…
The $n = 1$ Ruddlesden-Popper titanates, NaRTiO$_{4}$ (R = rare-earth), exhibit a structural behaviour where non-centrosymmetry is driven by cooperative oxygen octahedral rotations (OORs) rather than conventional second-order Jahn-Teller…