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Modern advances in generating ultrabright electron beams have unlocked unprecedented experimental advances based on synchrotron radiation. Current challenges lie in improving the quality of electron sources with novel photocathode materials…
The structure of the ultimately-thin crystalline allotrope of silicon oxide, prepared onto a ruthenium surface, is unveiled down to atomic scale with chemical sensitivity, thanks to high resolution scanning tunneling microscopy and first…
We introduce structural heterogeneity, a new topological characteristic for semi-ordered materials that captures their degree of organisation at a mesoscopic level and tracks their time-evolution, ultimately detecting the order-disorder…
(Si)GeSn semiconductors are finally coming of age after a long gestation period. The demonstration of device quality epi-layers and quantum-engineered heterostructures has meant that tunable all-group IV Si-integrated infrared photonics is…
We have performed Monte Carlo simulations to investigate the temperature dependence of the ordering of the side chains of the X-shape liquid crystal molecules which are arranged in a hexagonal array. Each hexagon contains six side chains,…
Silicon nanostructuring imparts unique material properties including antireflectivity, antifogging, anti-icing, self-cleaning, and/or antimicrobial activity. To tune these properties however, a good control over features size and shape is…
Photonic crystal slabs are the state of the art in studies for the light confinement, optical wave modulating and guiding, as well as nonlinear optical response. Previous studies have shown abundant real-world implementations of photonic…
Specialized Monte Carlo methods are nowadays routinely employed, in combination with thermodynamic integration (TI), to locate phase boundaries of classical many-particle systems. This is especially useful for the fluid-solid transition,…
This paper introduces ELAS3D-Xtal, a high-performance Fortran/OpenMP upgrade of the NIST ELAS3D voxel-based finite element solver for computing 3D elastic fields in polycrystals with defects. The code supports crystal anisotropy by…
Polynomial machine learning potentials (MLPs) based on polynomial rotational invariants have been systematically developed for various systems and applied to efficiently predict crystal structures. In this study, we propose a robust…
Amorphous solids form an enormous and underutilized class of materials. In order to drive the discovery of new useful amorphous materials further we need to achieve a closer convergence between computational and experimental methods. In…
Crystalline to amorphous phase transformation during initial lithiation in (100) silicon-wafers is studied in an electrochemical cell with lithium metal as the counter and reference electrode. It is demonstrated that severe stress jumps…
Tensegrity structures have been extensively studied over the last years due to their potential applications in modern engineering like metamaterials, deployable structures, planetary lander modules, etc. Many of the form-finding methods…
We formulate a minimal ansatz for local stress distribution in a solid that includes the possibility of strongly anharmonic short-length motions. We discover a broken-symmetry metastable phase that exhibits an aperiodic, frozen-in stress…
We have developed an efficient and reliable methodology for crystal structure prediction, merging ab initio total-energy calculations and a specifically devised evolutionary algorithm. This method allows one to predict the most stable…
High-transmissivity all-dielectric metasurfaces have recently attracted attention towards the realization of ultra-compact optical devices and systems. Silicon based metasurfaces, in particular, are highly promising considering the…
Persistent spin textures (PSTs) in solid-state materials arise from a unidirectional spin-orbit field in momentum space and offer a route to deliver long carrier spin lifetimes sought for future quantum microelectronic devices. Nonetheless,…
(001) Si spin qubits are being intensively studied because they have structures similar to that of CMOS devices currently being produced, and thus have the advantage of utilizing state-of-the-art miniaturization, integration, and…
Hyperbolic metamaterials show exceptional optical properties, such as near-perfect broadband absorption, due to their geometrically-engineered optical anisotropy. Many of their proposed applications, such as thermophotovoltaics or radiative…
Silicon carbide is widely used in electronics, ceramics, and renewable energy due to its exceptional hardness and resistance. In this study, we investigate the effects of hydrostatic and uniaxial pressure (both compressive and tensile) on…