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We study the Goos-Hanchen like shifts for Dirac fermions in graphene scattered by double barrier structures. After obtaining the solution for the energy spectrum, we use the boundary conditions to explicitly determine the Goos-Hanchen like…
We carry out a systematic study of the thermal conductivity of four single-layer transition metal dichalcogenides, MX$_2$ (M = Mo, W; X = S, Se) from first-principles by solving the Boltzmann Transport Equation (BTE). We compare three…
We report calculations of energy levels and oscillator strengths for transitions in W XL, undertaken with the general-purpose relativistic atomic structure package ({\sc grasp}) and flexible atomic code ({\sc fac}). Comparisons are made…
Calculations of the optical properties of GeTe in the cubic NaCl and rhombohedral ferroelectric structures are reported. The rhombohedral ferroelectric distortion increases the band gap from 0.11 eV to 0.38 eV. Remarkably, substantial…
Foerster and modified Redfield theories play one of the central roles in the description of excitation energy transfer in molecular systems. However, in the present state, these theories describe only the dynamics of populations of local…
We present an approach for self-consistent calculations of the many-body Green function in transition metals. The distinguishing feature of our approach is the use of the one-site approximation and the self-consistent quasiparticle wave…
We investigate conductance fluctuations as a function of carrier density $n$ and magnetic field in diffusive mesoscopic samples made from monolayer and bilayer graphene. We show that the fluctuations' correlation energy and field, which are…
The stationary functional of the all-electron density functional plus dynamical mean field theory (DFT+DMFT) formalism to perform free energy calculations and structural relaxations is implemented for the first time. Here, the first order…
Three dimensional relative free energy calculations are used to directly calculate the dependence of the preferred sidechain rotamers for valine and leucine on the conformation of the backbone. Specifically, umbrella restrained molecular…
The differential cross section for radiative capture of protons by deuterons is calculated using different realistic NN interactions. We compare our results with the available experimental data below $E_x = 20 MeV$. Excellent agreement is…
We study the geometric and physical effects of quadrupolar configurations of disclinations using a conformal metric approach in $(2+1)$ dimensions. Two cases are considered: a linear quadrupole, inducing anisotropic curvature with a…
We argue, for a wide class of systems including graphene, that in the low temperature, high density, large separation and strong screening limits the drag resistivity behaves as d^{-4}, where d is the separation between the two layers. The…
Energies of graphene nanocones with 1 to 5 pentagonal disclinations are studied on an atomically detailed level. The numerical results are interpreted in terms of three different contributions to the cone energy: the core disclination…
Using a novel self-consistent implementation of Hedin's GW perturbation theory we calculate space and energy dependent self-energy for a number of materials. We find it to be local in real space and rapidly convergent on second-- to third--…
We demonstrate tunable transverse rectification in a density-modulated two-dimensional electron gas (2DEG). The density modulation is induced by two surface gates, running in parallel along a narrow stripe of 2DEG. A transverse voltage in…
We study a suspended graphene sheet subject to the electric field of a gate underneath. We compute the elastic deformation of the sheet and the corresponding effective gauge field, which modifies the electronic transport. In a clean system…
We report on fabrication of novel field-effect transistors (FETs) based on transition metal dichalcogenides. The unique structure of single crystals of these layered inorganic semiconductors enables fabrication of FETs with intrinsically…
Transport properties of progressively reduced graphene oxide (GO) are described. Evolution of the electronic properties reveals that as-synthesized GO undergoes insulator-semiconductor-semi-metal transitions with reduction. The apparent…
A persistent challenge in machine learning for electronic-structure calculations is the sharp imbalance between abundant low-fidelity data like DFT or TDDFT results and the scarcity of high-fidelity data like many-body perturbation theory…
Numerical simulations were conducted to investigate the flow field characteristics and performance of a carbon-hydrogen/oxygen-rich air rotating detonation engine (RDE). Three distinct flow field structures were observed in the gas-solid…