Materials Science
We present a non-Markovian theory of muon spin relaxation that treats the implanted muon as an open quantum spin coupled to a temporally correlated local magnetic environment. Using a Schwinger-Keldysh influence-functional formulation, we…
History-dependent constitutive models serve as macroscopic closures for the aggregated effects of micromechanics. Their parameters are typically learned from experimental data. With a limited experimental budget, eliciting the full range of…
This study presents a computationally efficient framework for accelerated alloy discovery that uses the non-interacting electron density to capture intrinsic structure-property relationships in refractory high-entropy alloys (HEAs). Unlike…
The behavior of surface triple junctions (STJ) at emergent grain boundaries on free surfaces is critical to the microstructure evolution, and therefore to the stability of the next generation interconnect. Yet,despite this significant…
The quantum size effect (QSE) and strain effect are two key factors influencing the surface morphology of thin films, which can increase film surface roughness through QSE-induced thickness oscillation and strain-induced island formation,…
Plastic deformation in amorphous solids is carried by localized shear transformations that self-organize into avalanches. In amorphous carbon modeled with a machine-learned interatomic potential, we find that the energetics and organization…
The remarkable advances achieved in two-dimensional materials are now being directly transposed to low-dimensional oxides. Here we show using first-principles-based atomistic simulations that ultrathin freestanding ferroelectric layers host…
Here, we use atomic resolution scanning transmission electron microscopy (STEM) and first principles calculations to study the atomic and electronic structure of strongly charged domain walls in $\alpha$-In$_2$Se$_3$. STEM imaging and…
Controlling lattice oxygen reactivity in earth abundant OER catalysts requires precise tuning of defect chemistry in the oxide lattice. Here, we combine DFT+U calculations with plasma assisted synthesis to show how O2 and H2O in the…
Toward measuring the thermal properties of exfoliated atomically thin materials, we demonstrate simultaneous measurements of the thermal conductivity and specific heat in suspended membranes. We use the 3{\omega} technique applied to…
Thermoelectrics (TEs) are promising candidates for energy harvesting with performance quantified by figure of merit, $ZT$. To accelerate the discovery of high-$ZT$ materials, efforts have focused on identifying compounds with low thermal…
Layered van der Waals (vdW) magnetic semiconductors open a new avenue for exploring intertwined excitonic and magnetic phenomena. Here, we investigate this interplay in the vdW MnPS3 antiferromagnet, uncovering an exceptionally long exciton…
X-ray Thomson scattering (XRTS) constitutes an essential technique for diagnosing material properties under extreme conditions, such as high pressures and intense laser heating. Time-dependent density functional theory (TDDFT) is one of the…
Elastic constants are central material properties, frequently reported in experimental and theoretical studies. While their computation is straightforward in the absence of thermal fluctuations, finite--temperature methods often suffer from…
Chiral two-dimensional (2D) halide perovskites are formed by embedding chiral organic cations in a perovskite crystal structure. The chirality arises from distortions of the 2D metal halide layers induced by the packing of these organic…
The synthesis of hexazine N_{6} ring is another milestone in nitrogen chemistry after that of aromatic [N_{5}]^{-} anion. However, due to the diversity of carried charges, realizing compounds entirely composed of aromatic hexazine N_{6}…
Phonons in chiral crystal structures can be circularly polarized, making them chiral. Chiral phonons carry angular momentum, which is observable in heat currents, and, via coupling to electron spin, in spin currents. Two-dimensional (2D)…
With the use of chiral organic cations in two-dimensional metal halide perovskites, chirality can be induced in the metal halide layers, which results in semiconductors with intriguing chiral optical and spin-selective transport properties.…
Magnetic topological materials with coexisting magnetism and non-trivial band structures exhibit many novel quantum phenomena, including the quantum anomalous Hall effect, the axion insulator state, and the Weyl semimetal phase. As a…
All-inorganic halide perovskites have received a lot of attention as attractive alternatives to overcome the stability issues of hybrid halide perovskites that are commonly associated with organic cations. To find a compromise between the…