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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…
A quantitative understanding of the microscopic constraints which underlie a well relaxed glassy structure is the key to developing a microscopic theory of structural evolution and plasticity for the amorphous solid. Here we demonstrate the…
The constitutive characterization of the uniformity and homogeneity of binary elastic composites is presented in terms of a combination of the material groupoids of the individual constituents. The incorporation of these two groupoids…
In this work the solution generated by performing a U-duality on a deformation of the Maldacena-Nastase solution is studied. This is a solution of type-IIA with a metric that is asymptotically AdS4 and supports a G2 structure. It is…
We show that the Cauchy--Born model of a single-species 2-lattice is second order if the atomistic and continuum kinematics are connected in a novel way. Our proof uses a generalization to 2-lattices of the point symmetry of Bravais…
Hexagonal diamond has been predicted computationally to display extraordinary physical properties including a hardness that exceeds cubic diamond. However, a recent electron microscopy study has shown that so-called hexagonal diamond…
The combination of data science and materials informatics has significantly propelled the advancement of multi-component compound synthesis research. This study employs atomic-level data to predict miscibility in binary compounds using…
In intermetallic compounds with zero-orbital momentum ($L=0$) the magnetic anisotropy and the electronic band structure are interconnected. Here, we investigate this connection on divalent Eu and trivalent Gd intermetallic compounds. We…
In this note, we use give some algebraic applications of a previous result by the author which compares the deformations parameterized by the Maurer-Cartan elements of a differential graded Lie algebra, and a differential graded Lie…
One of the enticing features common to most of the two-dimensional electronic systems that are currently at the forefront of materials science research is the ability to easily introduce a combination of planar deformations and bending in…
Development of next-generation electronic devices for applications call for the discovery of quantum materials hosting novel electronic, magnetic, and topological properties. Traditional electronic structure methods require expensive…
We use semi-automated data acquisition and processing to produce digital large angle CBED (D-LACBED) patterns. We demonstrate refinements of atomic coordinates and isotropic Debye-Waller factors for well-known materials using simulations…
The electronic band structures of two-dimensional materials are significantly different from those of their bulk counterparts, due to quantum confinement and strong modifications of electronic screening. An accurate determination of…
Atomic structures of quasi-one-dimensional (1D) character can be grown on semiconductor substrates by metal adsorption. Significant progress concerning study of their 1D character has been achieved recently by condensing noble metal atoms…
We propose an extensive report on the simulation of electronic transport in 2D graphene in presence of structural defects. Amongst the large variety of such defects in sp$^2$ carbon-based materials, we focus on the Stone-Wales defect and on…
When flat or on a firm mechanical substrate, the atomic composition and atomistic structure of two-dimensional crystals dictate their chemical, electronic, optical, and mechanical properties. These properties change when the two-dimensional…
We present an atomic-resolution observation and analysis of graphene constrictions and ribbons with sub-nanometer width. Graphene membranes are studied by imaging side spherical aberration-corrected transmission electron microscopy at 80…
Metallenes are atomically thin two-dimensional (2D) materials lacking a layered structure in the bulk form. They can be stabilized by nanoscale constrictions like pores in 2D covalent templates, but the isotropic metallic bonding makes…
Excitonic condensate has been long-sought within bulk indirect-gap semiconductors, quantum wells, and 2D material layers, all tried as carrying media. Here we propose intrinsically stable 2D semiconductor heterostructures with…
We perform extensive density functional theory (DFT) calculations to determine the stability and elementary properties of 4249 previously unexplored monolayer crystals. The monolayers comprise the most stable subset (energy within 0.1…