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The behavior of electrons in strained graphene is usually described using effective pseudomagnetic fields in a Dirac equation. Here we consider the particular case of a spatially constant strain. Our results indicate that lattice…
Based on a dipolar-elastic model for oxygen vacancies on rutile (110), we evaluated analytically the overall energy of a periodic array of two vacancies and extracted the interaction parameters from total-energy density functional theory…
In the past two decades another transistor based on conducting polymers, called the organic electrochemical transistor (ECT) was shown and largely studied. The main difference between organic ECTs and FETs is the mode and extent of channel…
We have performed {\it ab initio} calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods…
The energy-momentum for a gravitating system can be considered by the tetard teleparalle gauge current in orthonormal frames. Whereas the Einstein pseudotensor used holonomic frames. Tetrad expression itself gives a better result for…
We compute exactly the low-energy single-electron Green's function, the impurity and electron self-energies, and the resistivity for the two-channel Anderson impurity model. These results are obtained by exploiting the boundary conformal…
We compute the dielectric constant of a Maxwell-Garnett (MG) dielectric renormalized by radiative corrections at off-resonance frequencies. To this aim, the self-energy of the dipole constituents of the dielectric is calculated following…
The statistics of energy levels for a disordered conductor are considered in the critical energy window near the mobility edge. It is shown that, if critical wave functions are multifractal, the one-dimensional gas of levels on the energy…
We derive a generalized gradient approximation to the exchange energy to be used in density functional theory calculations of two-dimensional systems. This class of approximations has a long and successful history, but it has not yet been…
Being a true two-dimensional crystal, graphene has special properties. In particular, a point-like defect in graphene may have effects in the long range. This peculiarity questions the validity of using a supercell geometry in an attempt to…
We present a fast and stable numerical technique to obtain the self-energy terms of electrodes for first-principles electron-transport calculations. Although first-principles calculations based on the real-space finite-difference method are…
A heterojunction tunneling field effect transistor based on armchair graphene nanoribbons is proposed and studied using ballistic quantum transport simulation based on 3D real space nonequilibrium Green's function formalism. By using low…
The exact form of the kinetic energy functional has remained elusive in orbital-free models of density functional theory (DFT). This has been the main stumbling block for the development of a general-purpose framework on this basis. Here,…
Mesh distortion optimization is a popular research topic and has wide range of applications in computer graphics, including geometry modeling, variational shape interpolation, UV parameterization, elastoplastic simulation, etc. In recent…
The effect of pressure on the structural and vibrational properties of the layered molecular crystal 1,1-diamino-2,2-dinitroethelene (FOX-7) are explored by first principles calculations. We observe significant changes in the calculated…
Coherent Smith-Purcell radiation generated by bunched electron beam in the lamellar metal and dielectric gratings in the millimeter wavelength range was compared theoretically and experimentally. For theoretical estimation a simple model…
Using the energy spectrum of a system made of graphene subjected to a linear barrier potential, we study the Goos-H\"anshen shifts. The calculation is done by first determining the corresponding phase shifts via the transmission and…
Interfaces play a crucial role in energy transport at the nanoscale. However, direct experimental observations of interfacial thermal conductance across molecular junctions have remained challenging due to the high spatiotemporal resolution…
We calculate properties like equilibrium lattice parameter, bulk modulus and monovacancy formation energy for nickel (Ni), iron (Fe) and chromium (Cr) using Kohn-Sham density functional theory (DFT). We compare relative performance of local…
Electronic transport properties of monolayer graphene with extreme physical bending up to 90o angle are studied using ab Initio first-principle calculations. The importance of key structural parameters including step height, curvature…