Materials Science
Uncertainties in the high-dimensional space of material parameters pose challenges for the predictive modeling of bcc single crystals, especially under extreme loading conditions. In this work, we identify the key physical assumptions and…
Advanced ab initio materials simulations face growing challenges as increasing systems and phenomena complexity requires higher accuracy, driving up computational demands. Quantum many-body GW methods are state-of-the-art for treating…
Moir\'e superlattices of transition-metal dichalcogenide bilayers host strong Coulomb interactions residing in narrow electron bands, leading to correlated insulating states at fractional carrier doping densities, known as generalized…
Machine learning surrogate models of Kohn-Sham Density Functional Theory Hamiltonians provide a powerful tool for accelerating the prediction of electronic properties of materials, such as electronic band structures and density of states.…
Transition-metal perovskite oxides exhibit moderately correlated metallic phases, several of which exhibit a $T^2$ resistivity scaling up to temperatures far exceeding the regime where Fermi-liquid electron-electron scattering is expected…
Electronic properties of quantum materials solids are often well understood via the low energy dispersion of Bloch bands, motivating single band approximations in many metals and semiconductors. However, a closer look reveals length and…
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…