Related papers: Electronic Structure of Dangling Bonds in Amorphou…
We perform electronic structure and quantum transport studies of dangling bond loops created on H-passivated Si(100) surfaces and connected to carbon nanoribbon leads. We model loops with straight and zigzag topologies as well as with…
We obtain explicit expressions for the correlation functions of transmission and reflection coefficients of coherent electronic waves propagating through a disordered quasi-one-dimensional medium with purely elastic diffusive scattering in…
In a tight binding framework, we analyze the characteristics of electronic states in strongly disordered materials (hopping sites are placed randomly with no local order) with tunneling matrix elements decaying exponentially in the atomic…
We study a magnetic impurity embedded in a correlated electron system using the density-matrix renormalization group method. The correlated electron system is described by the one-dimensional Hubbard model. At half filling, we confirm that…
We study helicity correlations of electron-positron pairs created by a homogeneous time-dependent electric field in the Sauter-Schwinger scenario. Our analysis is based on solving the Dirac equation with the Feynman or anti-Feynman boundary…
We report the development of an experimental approach that can characterize the energy level structure of an individual silicon vacancy (SiV) center in a magnetic field and extract the key parameters for the energy level structure. This…
The engineered spin structures recently built and measured in scanning tunneling microscope experiments are calculated using density functional theory. By determining the precise local structure around the surface impurities, we find the Mn…
An effective Hamiltonian which could model the interaction between a tunneling proton and the conduction electrons of a metal is investigated. A remarkably simple correlation between the motion of the $TLS$-atom and an angular-momentum…
We devise a scheme to characterize tunneling of an excess electron shared by a pair of tunnel-coupled dangling bonds on a silicon surface -- effectively a two-level system. Theoretical estimates show that the tunneling should be highly…
Entanglement is an essential property of quantum many-body systems. However, its local detection is challenging and was so far limited to spin degrees of freedom in ion chains. Here we measure entanglement between the spins of atoms located…
The electronic structure and magnetic properties of a single Fe adatom on a CuN surface have been studied using density functional theory in the local spin density approximation (LSDA), the LSDA+U approach and the local density…
In modeling low-dimensional electronic nanostructures, the evaluation of the electron-electron interaction is a challenging task. Here we present an accurate and practical density-functional approach to the two-dimensional many-electron…
Using density functional molecular dynamics simulations we study the electronic properties of glassy g-GeS$_2$. We compute the electronic density of states, which compares very well with XPS measurements, as well as the partial EDOS and the…
The one-electron density of states for the half-filled Hubbard model on a triangular lattice is studied as a function of both temperature and Hubbard U using Quantum Monte Carlo. We find three regimes: (1) a strong-coupling Mott-Hubbard…
Electronic bound states around charged impurities in two-dimensional systems with structural inversion asymmetry can be described in terms of a two-dimensional hydrogen atom in the presence of a Rashba spin-orbit interaction. Here, the…
Silicon can be heavily doped with phosphorus in a single atomic layer (a $\delta$ layer), significantly altering the electronic structure of the conduction bands within the material. Recent progress has also made it possible to further dope…
An effective Hamiltonian without symmetry restriction has been developed to model the rotational and fine structure of two nearly degenerate electronic states of an open-shell molecule. In addition to the rotational Hamiltonian for an…
The density of an atom in a state of well-defined angular momentum has a specific finite spherical harmonic content, without and with interactions. Approximate single-particle schemes, such as the Hartree, Hartree-Fock, and Local Density…
We have extended our experimentally constrained molecular relaxation technique (P. Biswas {\it et al}, Phys. Rev. B {\bf 71} 54204 (2005)) to hydrogenated amorphous silicon: a 540-atom model with 7.4 % hydrogen and a 611-atom model with 22…
A new ATSP2K module is presented for evaluating the electron density function of any multiconfiguration Hartree-Fock or configuration interaction wave function in the non relativistic or relativistic Breit-Pauli approximation. It is first…