Materials Science
The epitaxial synthesis of high-quality 2D layered materials is an essential driver of both fundamental physics studies and technological applications. Bi$_2$Se$_3$, a prototypical 2D layered topological insulator, is sensitive to defects…
We present the first-ever implementation and benchmark of periodic algebraic diagrammatic construction theory (ADC) for core-ionized states and X-ray photoelectron spectra (XPS) in crystalline materials. Using a triple-zeta Gaussian basis…
Circularly polarized phonons conventionally carry an angular momentum and a magnetic moment arising from circular motions of the atoms. Here, we present three anomalous cases that lead to phonon magnetic moments, which cannot be described…
The integration of machine learning and robotics into thin film deposition is transforming material discovery and optimization. However, challenges remain in achieving a fully autonomous cycle of deposition, characterization, and…
Filamentary objects such as nano-wires, nanotubes and DNA are of current interest in physics, nanoscience, chemistry, biology and medicine. They can interact via strong, exceptionally long-ranged many-object van der Waals (vdW, dispersion)…
We demonstrate a novel approach to the reconstruction of scanning probe x-ray diffraction tomography data with anisotropic poly crystalline samples. The method involves reconstructing a voxel map containing an orientation distribution…
We present measurements on in-plane Young's modulus and the Gr\"{u}neisen parameter of multilayer graphene with varying number of layers, obtained through {\it in situ} bulge tests. Accurate determination of their elastic parameters poses a…
The spatial distribution and morphology of precipitates formed during aging are key factors that determine the precipitation hardening response of various magnesium-rare earth alloys. In recent years, the use of high-performance computing…
Distributed Bragg reflectors (DBRs) can be fabricated by electrochemically etching nitride epitaxial structures consisting of alternating layers of highly n-type doped and non-intentionally doped (NID) GaN. Threading dislocations (TDs) can…
Tailoring the thermal expansion of martensitic materials by crystallographic texture and anisotropic variation of lattice parameters is a promising route to a flexible design of thermally stable systems. NiTi alloys are prototype materials…
Symmetry-lowering structural phase transitions result in multiple degenerate structures whose coexistence is determined by macroscopic strain compatibility. In quantum materials, these structural transformations often couple to electronic…
Ferroelectric membranes transferred onto arbitrary substrates provide reduced mechanical clamping at the interfaces that can diminish the effective polarization-rotation barrier offering a pathway to engineer larger electromechanical and…
The use of reflection high energy electron diffraction (RHEED) plays a critical role for in-situ characterization in molecular beam epitaxy, pulsed laser deposition and sputtering. While sensitive to crystal symmetries and morphology, it is…
Organic crystalline materials are potential candidates for photocatalytic overall water splitting (OWS). Although organic crystals have been heavily investigated for application in organic electronics, such as organic light-emitting diodes…
Despite the exceptionally high relative sensitivities achieved by luminescent thermometers based on first-order structural phase transitions, their principal limitation lies in the inherently narrow thermal operating range associated with…
Quasisymmetry (QS) provides a novel route to understand and control near-degeneracies, Berry curvature, optical selection rules, and symmetry-protected phenomena in quantum materials. Here we give physical interpretations of the emergence…
Machine learning has revolutionized materials property prediction, yet fails catastrophically when extrapolating beyond training distributions-precisely the capability required for discovering unprecedented materials. Graph neural networks…
Tungsten (W) is the leading candidate material for plasma-facing components in fusion reactors, yet its upper operational temperature is limited by premature grain growth and recrystallization processes. Irradiation adds further…
The photochemical CO2 reduction reaction represents a zero-carbon pathway for converting CO2 into value-added chemicals, yet its industrial implementation has been constrained by low selectivity and product diversity. Dirac nodal arc…
This letter predicts unprecedented order-to-disorder transition behaviors in multicomponent MXenes using an integrated and improved first-principles Monte Carlo (MC) framework. The improvements include (i) structural relaxation and (ii)…