Related papers: Development of an interatomic potential for phosph…
A new type of metal-dielectric composites has been proposed that is characterised by a resonance-like behaviour of the effective permeability in the infrared and visible spectral ranges. This material can be referred to as optomagnetic…
In this work, we study the electronic and transport properties of phosphorene nanorings in two perpendicular directions (zigzag and armchair directions) in the presence of zigzag metallic source and drain leads. Our results are based on the…
We study the effect of impurity scattering effect in black phosphorurene (BP) in this work. For single impurity, we calculate impurity induced local density of states (LDOS) in momentum space numerically based on tight-binding Hamiltonian.…
We are interested in a reduced model for corrosion of iron, in which ferric cations and electrons evolve in a fixed oxide layer subject to a self-consistent electrostatic potential. Reactions at the boundaries are modeled thanks to…
This work explores the unique character of strongly correlated systems, specifically Mott-insulators, in the context of battery electrode materials. The study investigates the correlation between the proposed chemical potential evolution…
The two dimensional Thomas-Fermi approximation is applied to the problem of parabolic quantum dot composed of N electrons and an on-center impurity. Change induced by impurity on electron density, chemical potential and total energy is…
One considers the effect of disorder on the 2-dimensional density of states of an electron in a constant magnetic field superposed onto a Poissonnian random distribution of point vortices. If one restricts the electron Hilbert space to the…
We employ a combination of pseudopotential and all-electron density functional calculations, to relate the structure of defects in supercells to the isomer shifts and quadrupole splittings observed in M\"ossbauer spectroscopy experiments.…
New two diemensional structures nanoribbon including phosphorus and germanium atoms are introduced for the nanoelectronic applications. Under various bias voltages, the electronic transport in the systems have been studied within the…
We present a predictive and general approach to investigate near-field energy transfer processes between localized defects in semiconductors, which couples first principle electronic structure calculations and a nonrelativistic quantum…
Using ab-initio density functional theory we study the role of interstitial hydrogen on the energetics of the phase transformation of iron from bcc to hcp along Bain's pathway. The impurity creates an internal stress field that can be…
A Gaussian approximation machine learning interatomic potential for platinum is presented. It has been trained on DFT data computed for bulk, surfaces and nanostructured platinum, in particular nanoparticles. Across the range of tested…
Recent advances in theoretical atomic physics have enabled large-scale calculation of atomic parameters for a variety of atomic processes with high degree of precision. The development and application of these methods is the aim of the Iron…
Gap plasmonics deals with the properties of surface plasmons in the narrow region between two metallic nanoparticles forming the gap. For sub-nanometer gap distances electrons can tunnel between the nanoparticles leading to the emergence of…
The transfer matrix formalism is implemented in the form of the multiple collision technique to account for dissipative transmission processes by using complex potentials in several models of atomic chains. The absorption term is rigorously…
The optical properties of defects in solids produce rich physics, from gemstone coloration to single-photon emission for quantum networks. Essential to describing optical transitions is electron-phonon coupling, which can be predicted from…
This paper concerns the asymmetric transport associated with a low-energy interface Dirac model of graphene-type materials subject to external magnetic and electric fields. We show that the relevant physical observable, an interface…
In this paper, instabilities of the isotropic metallic phase in iron pnictides are investigated. The relevant quartic fermionic interaction terms in the model are identified using phase space arguments. Using the functional integral…
Zinc phosphide (Zn3P2) has had a long history of scientific interest largely because of its potential for earth-abundant photovoltaics. To realize high-efficiency Zn3P2 solar cells, it is critical to understand and control point defects in…
Optically active spin defects in solids are promising platforms for quantum technologies. Here, we present a first-principles framework to investigate intersystem crossing processes, which represent crucial steps in the optical…