Materials Literature
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Since its discovery in the late 1950s, metathesis has been an important reaction in the synthesis of pharmaceuticals, perfumes and even insect pheromones. Multiple industrial processes such as the Shell Higher Olefin Process (SHOP) and the Olefin Conversion Technology (OCT) also depend on this reaction. In 2005, the N…
Abstract The superconducting diode effect (SDE) enables nonreciprocal supercurrent flow, holding immense potential for ultra-low-power quantum electronics. Intrinsic SDE typically requires materials with inherent symmetry breakings. Here, we report the discovery of SDE in chemical vapor deposition-grown molybdenum car…
Understanding how nanoscale heterogeneities influence charge transport and mass transfer in oxides is critical for developing advanced materials for energy and electronic uses. In high-temperature applications, the formation of thermal oxides with complex chemical and structural features plays a central role in materi…
We show that quantum phase estimation (QPE) circuits can be significantly compressed in depth by preprocessing the input operator with a sigmoid spectral filter before estimation. For systems with small spectral gaps Delta_lambda, standard QPE requires m = ceil(log2(1/Delta_lambda)) precision qubits and depth Theta(2^…
Transition metal borides are attracting increasing interest due to their unique properties. They are not only characterised by very high hardness, but also considerable chemical and thermal stability. Silver, on the other hand, is a good material for increasing electrical and thermal conductivity, wear resistance and…
Light-driven control of electronic structure in correlated metal oxides offers new opportunities for optimizing materials used in photovoltaic and photoelectrochemical technologies. We show that photoexcitation of NiO, a prototypical transparent semiconductor and hole-transport material, across its charge-transfer gap…
All-two-dimensional magnetic tunnel junctions promise atomically sharp interfaces, yet the role of interface-induced states in their spin transport is not fully understood. Here, we theoretically investigate spin-dependent transport in van der Waals magnetic tunnel junctions of the structure Cr$_2$C/$MY_2$/Cr$_2$C ($M…
Quantum many-body systems in cavities combine the rich physics of condensed matter systems or quantum chemistry with strong coupling to the surrounding electromagnetic field. In these systems, large Hilbert spaces, many-body interactions and strong system-environment coupling are all fundamental, posing a significant…
Large 2D diffraction datasets, consisting of hundreds or thousands of measurements, are commonly acquired with 4D-STEM electron diffraction or at synchrotron X-ray beamlines. Machine learning and artificial intelligence offer great promise for analyzing these datasets. However, the sheer volume of data presents a sign…
The structural, electronic, and optical properties of monolayer $α$-graphdiyne ($α$-GDY) are systematically investigated using density-functional theory within the plane-wave pseudopotential formalism. The electronic band structure reveals a gapless Dirac crossing at the K point, indicating Dirac-semimetallic behavior…
In this work, we propose a simple method to resolve the eigenstates located at the band gap edges of an electronic eigenspectrum using only the quasi-purified one-particle density matrix as input. The theoretical framework relies on the decomposition of the occupation number variance into a particle and hole moment. T…
A field theory is presented for predicting damage and fracture in quasi brittle materials. It is an expression of Newton's second law for an elastic-plactic continuum. The theory satisfies energy balance, with positive energy dissipation rate in accordance with the laws of thermodynamics. The formulation delivers a me…
Experimental observations on KTaO$_3$ superconductivity report widely different critical temperatures with a clear hierarchy among different crystallographic orientations. Accounting for the first time for spatial confinement, we connect the inhomogeneous superconducting order parameter with the spatial extent of the…
Two-dimensional hybrid metal halide perovskites combine spin-orbit coupling, soft lattice dynamics, and molecular tunability, making them promising platforms for chiral optoelectronics. While chiral organic spacers are known to induce optical activity in the inorganic framework, the microscopic mechanism by which mole…
Mycelium is a promising biomaterial based on fungal mycelium, a highly porous, nanofibrous structure. Scanning electron micrographs are used to characterize its network, but the currently available tools for nanofibrous microstructures do not contemplate the particularities of biomaterials. The adoption of a software…
Multi-objective materials discovery with LLM agents is often limited not only by how many candidates can be proposed, but by how effectively each costly property evaluation informs the next search step. Existing agents mainly store evaluated candidates and their scores, so they know which materials succeeded but not w…
The Quantum Fisher information is frequently studied in the fields of quantum sensing and quantum metrology, as it specifies the sensitivity of a sensor through the Crámer-Rao bound, and in condensed matter physics where it relates to the quantum metric. Measuring the quantum Fisher information is therefore of signifi…
The bilayer iridate Sr$_3$Ir$_2$O$_7$ is a $c$-axis collinear antiferromagnet, held there by a giant interlayer pseudodipolar anisotropy, whereas single-layer Sr$_2$IrO$_4$ cants in the $ab$ plane. We show from first principles that biaxial compression of a few percent ($\varepsilon_c\approx-2.4\%$) flops the easy axi…
In beta-gallium oxide (beta-Ga2O3), Ga-ion implantation and annealing induce abundant point defects. To overcome conventional Wigner-Seitz (WS) defect analysis limitations, a defect identification algorithm based on similarity matching and DBSCAN clustering is developed for beta-Ga2O3. It distinguishes lattice atoms f…
Powder X-ray diffraction (PXRD) is the routine probe of crystalline matter, yet its analysis is the rate-limiting step as laboratories automate acquisition. Deep-learning analyzers excel on simulated patterns and degrade on measured ones. This simulation-to-real gap is structural, not additive: synthetic denoising giv…