Related papers: Multi-valley envelope function equations and effec…
The Thomas-Fermi-Dirac (TFD) approximation and an sp3d5s* tight binding method were used to calculate the electronic properties of a delta-doped phosphorus layer in silicon. This self-consistent model improves on the computational…
The precise incorporation of a phosphorus atom into a silicon surface is essential for the fabrication of nanoelectronic devices in which the active area is formed from single impurities. The most accurate approach employs scanning…
Exchange coupling is a key ingredient for spin-based quantum technologies since it can be used to entangle spin qubits and create logical spin qubits. However, the influence of the electronic valley degree of freedom in silicon on exchange…
We discuss the choice and implementation of inter-valley potentials in the so-called two bands $\mathbf{k}\cdot\mathbf{p}$ model for the opposite $X$, $Y$ or $Z$ valleys of silicon. We focus on the description of valley splittings in…
We present a first-principles framework to extract deformation potentials in Silicon based on density-functional theory (DFT) and density-functional perturbation theory (DFPT). We compute the electronic band structures, phonon dispersion…
In this work we propose an efficient and accurate multi-scale optical simulation algorithm by applying a numerical version of slowly varying envelope approximation in FEM. Specifically, we employ the fast iterative method to quickly compute…
We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…
We develop a multi-valley effective mass theory for substitutional donors in silicon in an inhomogeneous environment. Valley-orbit coupling is treated perturbatively. We apply the theory to the Stark effect in Si:P. The method becomes more…
The article discusses the correctness of the assumption about the similarity of molecular continuum electron functions with wave functions in electron-atom scattering. The elastic scattering of slow particles by pair of non-overlapping…
Multi-donor architecture in silicon offers a promising direction towards scalable solid-state qubits and quantum technologies operating at practical conditions. However, the overlap of multiple donor wave-functions develops a complex…
For a given many-electron molecule, it is possible to define a corresponding one-electron Schr\"odinger equation, using potentials derived from simple atomic densities, whose solution predicts fairly accurate molecular orbitals for single-…
Understanding the quantum dynamics of spin defects and their coherence properties requires accurate modeling of spin-spin interaction in solids and molecules, for example by using spin Hamiltonians with parameters obtained from…
Donors in silicon, conceptually described as hydrogen atom analogues in a semiconductor environment, have become a key ingredient of many "More-than-Moore" proposals such as quantum information processing [1-5] and single-dopant electronics…
The differences in energy between electronic bands due to valley splitting are of paramount importance in interpreting transport spectroscopy experiments on state-of-the-art quantum devices defined by scanning tunneling microscope…
We present exact solutions of two-body problem for spin-1/2 fermions with isotropic spin-orbit(SO) coupling and interacting with an arbitrary short-range potential. We find that in each partial-wave scattering channel, the parametrization…
In this paper a multi-band envelope-function Hamiltonian for lattice-matched semiconductor heterostructures is derived from first-principles norm-conserving pseudopotentials. The theory is applicable to isovalent or heterovalent…
The incorporation of phosphorus in silicon is studied by analyzing phosphorus delta-doped layers using a combination of scanning tunneling microscopy, secondary ion mass spectrometry and Hall effect measurements. The samples are prepared by…
One of the great successes of quantum physics is the description of the long-lived Rydberg states of atoms and ions. The Bohr model is equally applicable to donor impurity atoms in semiconductor physics, where the conduction band…
We formulate an effective theory for the atom-mediated photon-photon interactions in a two-dimensional ``photon fluid'' confined in a Fabry-Perot resonator. With the atoms modelled by a collection of anharmonic Lorentz oscillators, the…
The optimized effective potential (OEP) approach has so far mainly been used in benchmark studies and for the evaluation of band gaps. In this work, we extend the application of the OEP by determining the analytical ionic forces within the…