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In this work we use molecular simulations to examine methods of controlling mechanical properties of polymeric glass materials such as elastic moduli, mechanical heterogeneity as well as their glass transition temperature. We study filled…
Atomic nanolines are one dimensional systems realized by assembling many atoms on a substrate into long arrays. The electronic properties of the nanolines depend on those of the substrate. Here, we demonstrate that to fully understand the…
First-principles calculations were performed, and the results from the study of structural, electronic and elastic properties of zincblende III-arsenide binary compounds (BAs, AlAs, GaAs and InAs) are presented. These properties have been…
We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
The interest in two-dimensional and layered materials continues to expand, driven by the compelling properties of individual atomic layers that can be stacked and/or twisted into synthetic heterostructures. The plethora of electronic…
Printing technology based on plasmonic structures has many advantages over pigment based color printing such as high resolution, ultra-compact size and low power consumption. However, due to high losses and broad resonance behavior of…
The rich molecular structures of polycyclic aromatic hydrocarbons -- essentially planar flakes of fused benzene rings -- and their fullerene cousins are revealed through their vibrational and electronic spectra.
Covalent-organic frameworks (COFs) are intriguing platforms for designing functional molecular materials. Here, we present a computational study based on van der Waals dispersion-corrected hybrid density functional theory calculations to…
The Bruggeman formalism for the homogenization of particulate composite materials is used to predict the effective permittivity dyadic of a two-constituent composite material with one constituent having the ability to display the Pockels…
The device applications of plasmonic systems such as graphene and two dimensional electron gases (2DEGs) in III-V heterostructures include terahertz detectors, mixers, oscillators and modulators. These two dimensional (2D) plasmonic systems…
In the present work we have studied the structural and electronic properties of recently synthesized elusive free standing triangulene using density functional theory. Triangulene, which is a type of graphene quantum dot, is a molecule with…
A computation methodology based on ab initio evolutionary algorithms and the spin-polarized density functional theory was developed to predict two-dimensional (2D) magnetic materials. Its application to a model system borophene reveals an…
In this review, we present recent works on materials whose common point is the presence of electronic bands of very low dispersion, called "flat bands", which are due to specific atomic order effects without electron interactions. These…
If particles interact according to isotropic pair potentials that favor multiple length scales, in principle a large variety of different complex structures can be achieved by self-assembly. We present, motivate, and discuss a conjecture…
The effect of interfaces and confinement in polymer ferroelectric structured is discussed. Results on confinement under different geometries are presented and the comparison of all of them allows to evidence that the presence of an…
We numerically investigate quantum rings in graphene and find that their electronic properties may be strongly influenced by the geometry, the edge symmetries and the structure of the corners. Energy spectra are calculated for different…
We briefly review the physics of electronic phases in low dimensional conductors. We begin by introducing the properties of the one-dimensional electron gas model using bosonization and renormalization group methods.We then tackle the…
Piezoelectric devices, such as piezoelectric traveling wave rotary ultrasonic motors, have composite piezoelectric structures. A composite piezoelectric structure consists of a combination of two or more bonded materials, where at least one…
We present a method to locally probe spatially varying chemical composition of soft matter systems by use of optically controlled and elastically self-assembled plasmonic nanoantennae. Disc-shaped metal particles with sharp irregular edges…