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Optical measurements under externally applied stresses allow us to study the materials' electronic structure by comparing the pressure evolution of optical peaks obtained from experiments and theoretical calculations. We examine the…
The electronic structures of ABO3 ferroelectrics are calculated within the density functional theory, and their evolution is analyzed as the crystal-field symmetry changes from cubic to rhombohedral via tetragonal phases. Electronic…
Charge carrier transport in single-layer graphene with one-dimensional charged defects is studied theoretically. Extended charged defects, considered an important factor for mobility degradation in chemically-vapor-deposited graphene, are…
Ab initio electronic structure calculations of two-dimensional layered structures are typically performed using codes that were developed for three-dimensional structures, which are periodic in all three directions. The introduction of a…
In this work, a physics based model is developed to calculate the hole mobility of ultra-thin-body double-gate junctionless transistors. Six-band $k\cdot p$ Schr\"{o}dinger equation and Poisson equation are solved self-consistently. The…
The electronic and transport properties of aluminum-graphene composite materials were investigated using ab initio plane wave density functional theory. The interfacial structure is reported for several configurations. In some cases, the…
The optical conductivity along and perpendicular to the planes is calculated assuming strong k-dependence of the scattering rate and the c-axis hopping parameter. Closed analytical expressions for the optical conductivy along these…
Electro-optic (EO) effects relate the change of optical constants by low-frequency electric fields. Thanks to the advent of Density Functional Perturbation Theory (DFPT), the EO properties of bulk three-dimensional (3D) materials can now be…
The topology of the electronic band structure of solids can be described by its Berry curvature distribution across the Brillouin zone. We theoretically introduce and experimentally demonstrate a general methodology based on the measurement…
We investigate curvature effects on geometric parameters, energetics and electronic structure of zigzag nanotubes with fully optimized geometries from first-principle calculations. The calculated curvature energies, which are inversely…
In this paper, three different materials Si, ITO and graphene; and three different types of mode structures bulk, slot and hybrid; based on their electrooptical and electro absorptive aspects in performance are analyzed. The study focuses…
The ab initio computational method known as Hubbard-corrected density functional theory (DFT+$U$) captures well ground electronic structures of a set of solids that are poorly described by standard DFT alone. Since lattice dynamical…
The frequency-dependent conductivity is studied for both the one-dimensional Hubbard model and a model of spinless fermions, using a selection rule, the Bethe ansatz energy eigenstates, and conformal invariance. For densities where the…
A single band optical sum rule derived by Kubo can reveal a novel kind of superconducting state. It relies, however, on a knowledge of the single band contribution from zero to infinite frequency. A number of experiments over the past five…
A Kubo formalism is used to calculate the electronic and optical conductivity of a graphene superlattice with Y-shaped kekul\'e bond texture, similar to that visualized in recent experiments. We show that new conduction channels between the…
A hallmark of integrable systems is the purely elastic scattering of their excitations. Such systems possess an extensive number of locally conserved charges, leading to the conservation of the number of scattered excitations, as well as…
The accurate prediction of the electronic properties of materials at a low computational expense is a necessary conditions for the development of effective high-throughput quantum-mechanics (HTQM) frameworks for accelerated materials…
We present a theoretical study of the local optical conductivity, plasmon spectra, and thermoelectric properties of twisted bilayer graphene (TBG) at different filling factors and twist angles $\theta$. Our calculations are based on the…
A statistical method is presented to evaluate the uncertainty bands in the optical nucleus-nucleus potential and in differential cross sections. The starting point is the least square fit of a set of experimental values of elastic…
The last two decades, in particular, have witnessed a large volume of research revolving around structure-property correlation in Carbon based nanocomposites, synthesized by several methods.In the simplest of terms, the electronic…