Effects of Molecular Adsorption on Optical Losses of the Ag (111) Surface

The first principles density functional theory (DFT) is applied to study effects of molecular adsorption on optical losses of silver (111) surface. The ground states of the systems including water, methanol, and ethanol molecules adsorbed on Ag (111) surface were obtained by the total energy minimization method within the local density approximation (LDA). Optical functions were calculated within the Random Phase Approximation (RPA) approach. Contribution of the surface states to optical losses was studied by calculations of the dielectric function of bare Ag (111) surface. Substantial modifications of the real and imaginary parts of the dielectric functions spectra in the near infrared and visible spectral regions, caused by surface states and molecular adsorption, were obtained. The results are discussed in comparison with available experimental data.Comment: 7 pages, 4 figures, 1 tabl

Pressure and temperature driven phase transitions in HgTe quantum wells

We present theoretical investigations of pressure and temperature driven phase transitions in HgTe quantum wells grown on CdTe buffer. Using the 8-band \textbf{k$\cdot$p} Hamiltonian we calculate evolution of energy band structure at different quantum well width with hydrostatic pressure up to 20 kBar and temperature ranging up 300 K. In particular, we show that in addition to temperature, tuning of hydrostatic pressure allows to drive transitions between semimetal, band insulator and topological insulator phases. Our realistic band structure calculations reveal that the band inversion under hydrostatic pressure and temperature may be accompanied by non-local overlapping between conduction and valence bands. The pressure and temperature phase diagrams are presented.Comment: 9 pages, 8 figures + Supplemental material (5 pages

Engineering of Low-Loss Metal for Nanoplasmonic and Metamaterials Applications

We have shown that alloying a noble metal (gold) with another metal (cadmium), which can contribute two electrons per atom to a free electron gas, can significantly improve the metals optical properties in certain wavelength ranges and make them worse in the other parts of the spectrum. In particular, in the gold-cadmium alloy we have demonstrated a significant expansion of the spectral range of metallic reflectance to shorter wavelengths. The experimental results and the predictions of the first principles theory demonstrate an opportunity for the improvement and optimization of low-loss metals for nanoplasmonic and metamaterials applications.Comment: 14 Pages, 4 figure

Transport of covariance matrices in the inhomogeneous magnetic field of the ATLAS experiment by the application of a semi-analytical method

In this paper we study the transport of track parameter covariance matrices - the so-called error propagation - in the inhomogeneous magnetic field of the ATLAS experiment. The Jacobian elements are transported in parallel with the track parameters, avoiding the inherent need of any purely numerical scheme of propagating a set of auxiliary tracks. We evaluate the quality of the transported Jacobians by a very thorough, purely numerical approach of obtaining the same derivatives, providing a quantitative understanding of the effects of including gradients of energy loss and the magnetic field on the accuracy of the error propagation. Irrespective of the accuracy of the underlying track parameter propagation, the method of parallel integration of the derivatives is demonstrated to be significantly faster than even the simplest numerical scheme. The error propagation presented in this paper is part of the simultaneous track and error propagation (STEP) algorithm of the common ATLAS tracking software

Track parameter propagation through the application of a new adaptive Runge-Kutta-Nystrom method in the ATLAS experiment

In this paper we study several fixed step and adaptive Runge-Kutta methods suitable for transporting track parameters through an inhomogeneous magnetic field. Moreover, we present a new adaptive Runge-Kutta-Nystrom method which estimates the local error of the extrapolation without introducing extra stages to the original Runge-Kutta-Nystrom method. Furthermore, these methods are compared for propagation accuracy and computing cost efficiency in the simultaneous track and error propagation (STEP) algorithm of the common ATLAS tracking software. The tests show the new adaptive Runge-Kutta-Nystrom method to be the most computing cost efficient

Single Track Performance of the Inner Detector New Track Reconstruction (NEWT)

In a previous series of documents we have presented the new ATLAS track reconstruction chain (NEWT) and several of the involved components. It has become the default reconstruction application for the Inner Detector. However, a large scale validation of the reconstruction performance in both efficiency and track resolutions has not been given yet. This documents presents the results of a systematic single track validation of the new track reconstruction and puts it in comparison with results obtained with different reconstruction applications

Excitonic effects in solids described by time-dependent density functional theory

Starting from the many-body Bethe-Salpeter equation we derive an exchange-correlation kernel $f_{xc}$ that reproduces excitonic effects in bulk materials within time-dependent density functional theory. The resulting $f_{xc}$ accounts for both self-energy corrections and the electron-hole interaction. It is {\em static}, {\em non-local} and has a long-range Coulomb tail. Taking the example of bulk silicon, we show that the $- \alpha / q^2$ divergency is crucial and can, in the case of continuum excitons, even be sufficient for reproducing the excitonic effects and yielding excellent agreement between the calculated and the experimental absorption spectrum.Comment: 6 pages, 1 figur