Related papers: Dielectric function of the Si(113)3x2ADI surface f…
The possibility of modifying the work function of electrodes is important for optimizing the energy barriers for charge-injection (extraction) at the interface to an organic material. In this study, we perform density-functional-theory…
Electron tomography is a technique used in both materials science and structural biology to image features well below optical resolution limit. In this work, we present a new algorithm for reconstructing the three-dimensional(3D)…
The Intrinsic Surface Finite Element Method (ISFEM) was recently proposed to solve Partial Differential Equations (PDEs) on surfaces. ISFEM proceeds by writing the PDE with respect to a local coordinate system anchored to the surface and…
Si(331)-(12x1) is the only confirmed planar silicon surface with a stable reconstruction located between (111) and (110). We have optimized the annealing sequence and are able to obtain almost defect free, atomically precise surface areas…
Low field response function calculations have been performed on a two-dimensional electron gas with well-defined electron-surface roughness scattering. The Lindhard model was employed to compute the response function. In particular,…
Recently, a novel low-energy collective excitation has been predicted to exist at metal surfaces where a quasi two-dimensional (2D) surface-state band coexists with the underlying three-dimensional (3D) continuum. Here we present a model in…
We generalize the Bergman-Milton spectral representation, originally derived for a two-component composite, to extract the spectral density function for the effective dielectric constant of a graded composite. This work has been motivated…
Spherical Bessel functions appear commonly in many areas of physics wherein there is both translation and rotation invariance, and often integrals over products of several arise. Thus, analytic evaluation of such integrals with different…
The microscopic structure of the high-index Si$(331)-(12\times1)$ surface is investigated combining scanning tunneling microscopy with ab initio calculations. We present a structural model of the Si(331) surface, employing a reconstruction…
Silicon nitride thin films play an important role in the realization of sensors, filters, and high-performance circuits. Estimates of the dielectric function in the far- and mid-infrared regime are derived from the observed transmittance…
An expression is obtained on the basis of phase perturbation theory for the contribution to the mean differential reflection coefficient from the in-plane co-polarized component of the light scattered diffusely from a two-dimensional…
The 2-dimensional angular correlations of the positron annihilation radiation (2D-ACAR) on a single crystal of LaB6 was measured for three projections. The 2D-ACAR spectra were subjected to the Van Citter-Gerhard deconvolution alghorithm.…
Using a recent calculation of the perturbative hard part for dilepton production that sums large threshold corrections to all orders in perturbative QCD, we compute the corresponding cross sections. The hard part has been evaluated using…
We fully implement the Aversa and Sipe sum-over-states formulism and make a full ab initio band structure analysis of interband and intraband contributions for the third-order nonlinear optical susceptibilities of bulk silicon. The band…
The electromagnetic response of graphene, expressed by the dielectric function, and the spectrum of collective excitations are studied as a function of wave vector and frequency. Our calculation is based on the full band structure,…
We present an algorithm to calculate the linear response of periodic systems in the time-dependent density functional thoery, using a real-space representation of the electron wave functions and calculating the dynamics in real time. The…
The dielectric response function and its inverse are crucial physical quantities in materials science. We propose an accurate and efficient strategy to invert the dielectric function matrix. The GW approximation, a powerful approach to…
We used DFT to study the energetics of the decomposition of alane, AlH3, on the Si(001) surface, as the acceptor complement to PH3. Alane forms a dative bond with the raised atoms of silicon surface dimers, via the Si atom lone pair. We…
We present an orbital-resolved density functional theory study on the electronic properties of hydrogen and lithium intercalated graphene grown on the Si face of SiC. Starting from the $(6\sqrt3\times6\sqrt3)R30^{\circ}$ surface…
When the sulfur element is hyperdoped into crystalline silicon to a supersaturated density of 1020 cm-3, it can enhance the sub-bandgap light absorption of silicon from 0 to 70%, with the antireflection of surface dome structures. On the…