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Hexagonal-diamond (2H) group IV nanowires are key for advancing group IV-based lasers, quantum electronics, and photonics. Understanding their dielectric response is crucial for performance optimization, but their optical absorption…

According to previous interpretations of experimental data, sodium-scandium double-cation borohydride NaSc(BH$_4$)$_4$ crystallizes in the crystallographic space group $Cmcm$ where each sodium (scandium) atom is surrounded by six scandium…

In this work we present a detailed structural characterization of Si-4H, a newly discovered bulk form of hexagonal silicon (Si) with potential optoelectronic applications. Using multi-scale imaging, we reveal a hierarchical structure in the…

We propose a new substitutional impurity complex in diamond composed of a lithium atom that is tetrahedrally coordinated by four nitrogen atoms (LiN_4). Density functional calculations are consistent with the hydrogenic impurity model, both…

We propose an efficient reduced-order technique for electronic structure calculations of semiconductor nanostructures, suited for inclusion in full-band quantum transport simulators. The model is based on the linear combination of bulk…

Despite decades of extensive research on mechanical properties of diamond, much remains to be understood in term of plastic deformation mechanisms due to the poor deformability at room temperature. In a recent work in Advanced Materials, it…

We consider a minimal model where the Higgs boson arises as an elementary pseudo-Nambu-Goldstone boson. The model is based on an extended scalar sector with global SO(5)/SO(4) symmetry. To achieve the correct electroweak symmetry breaking…

We have investigated the electronic, optical, and mechanical properties of six structures belonging to the Tubulanes-cross-linked carbon nanotube family. Our results highlight the remarkable anisotropic mechanical behavior of these…

Surface probes such as scanning tunneling microscopy (STM) have detected complex patterns at the nanoscale, indicative of electronic inhomogeneity, in a variety of high temperature superconductors. In cuprates, the pattern formation is…

Density functional theory and molecular dynamics simulations have been used to optimize the structure of nanowires of SiO2. The starting structures were based on b-cristobalite, orthotridymite, b-tridymite, and rutile crystals. The analysis…

A hybrid scheme between large-scale electronic structure calculations is developed and applied to nanocrystalline silicon with more than 10$^5$ atoms. Dynamical fracture processes are simulated under external loads in the [001] direction.…

The nanostructure of hydrogenated amorphous silicon (a Si:H) is studied by a combination of small-angle X-ray (SAXS) and neutron scattering (SANS) with a spatial resolution of 0.8 nm. The a-Si:H materials were deposited using a range of…

We propose a new finite-size correction scheme for the formation energy of charged defects and impurities in one-dimensional systems within density functional theory. The energy correction in a supercell geometry is obtained by solving the…

Amorphous solids are critical in the design and production of nanoscale devices, but under strong confinement these materials exhibit changes in their mechanical properties which are not well understood. Phenomenological models explain…

In this systematic density functional theory study, we compare a standard gradient corrected functional (PBE) with a long-range hybrid functional (HSE06), with and without correction for the dispersion forces, relatively to their ability to…

We performed an extensive first-principles study of nanowires in various pentagonal structures by using pseudopotential plane wave method within the density functional theory. Our results show that nanowires of different types of elements,…

Despite tremendous progress in the research on self-assembled nanotechnological building blocks such as macromolecules, nanowires, and two-dimensional materials, synthetic self-assembly methods bridging nanoscopic to macroscopic dimensions…

We study why gold forms planar and cage-like clusters while copper and silver do not. We use density functional theory and norm-conserving pseudo-potentials with and without a scalar relativistic component. For the exchange-correlation…

We report the results from a computational study of the self-assembly of amphiphilic di-tethered nanospheres using molecular simulation. As a function of the interaction strength and directionality of the tether-tether interactions, we…

Selective area growth of GaN nanostructures has been performed on full 2" c-sapphire substrates using Si3N4 mask patterned by nanoimprint lithography (array of 400 nm diameter circular holes). A new process has been developed to improve the…