Related papers: Electronic Structure of Dangling Bonds in Amorphou…
The structural and electronic properties of amorphous silicon ($a$-Si) are investigated by first-principles calculations based on the density-functional theory (DFT), focusing on the intrinsic structural defects. By simulated melting and…
During fabrication and scanning-tunneling-microscope (STM) imaging of dangling bonds (DBs) on a hydrogenated silicon surface, we consistently observed halo-like features around isolated DBs for specific imaging conditions. These surround…
We have used density functional theory to study the energetics and electronic structure of aluminium dopants in crystalline silicon. We present data regarding the atomic and electronic structure and properties of pairs of substitutional…
The spin-orbit interaction in semiconductors is shown to result in an anisotropic contribution into the exchange Hamiltonian of a pair of localized conduction-band electrons. The anisotropic exchange interaction exists in semiconductor…
We consider a 2D ballistic and quasi-ballistic structures with spin-orbit-related splitting of the electron spectrum. The ballistic region is attached to the leads with a voltage applied between them. We calculate the edge spin density…
In graphene moir\'e superlattices, electronic interactions between layers are mostly hidden as band structures get crowded because of folding, making their interpretation cumbersome. Here, the evolution of the electronic band structure as a…
We develop a non-perturbative numerical method to study a single electron tunneling through an Aharonov-Bohm ring in the presence of bound, interacting electrons. Inelastic processes and spin-flip scattering are properly taken into account.…
Recent work on atomic-precision dopant incorporation technologies has led to the creation of both boron and aluminum $\delta$-doped layers in silicon with densities above the solid solubility limit. We use density functional theory to…
The compressibility of a two-dimensional electron system with spin in a spatially correlated random potential and a quantizing magnetic field is investigated. Electron-electron interaction is treated with the Hartree-Fock method. Numerical…
We consider density functionals for exchange and correlation energies in two-dimensional systems. The functionals are constructed by making use of exact constraints for the angular averages of the corresponding exchange and correlation…
Density functional theory (DFT) is used to rationalize magnetic parameters of hydrated electron trapped in alkaline glasses as observed using Electron Paramagnetic Resonance (EPR) and Electron Spin Echo Envelope Modulation (ESEEM)…
Although quantum phase transitions involved with Anderson localization had been investigated for more than a half century, the role of spin polarization in these metal-insulator transitions has not been clearly addressed as a function of…
We consider circular and elliptic quantum dots with parabolic external confinement, containing 0 - 22 electrons and with values of r_s in the range 0 < r_s < 3. We perform restricted and unrestricted Hartree-Fock calculations, and further…
We present new atomistic models of amorphous silicon (a-Si) and hydrogenated amorphous silicon (a-Si:H) surfaces. The a-Si model included 4096 atoms and was obtained using local orbital density functional theory. By analyzing a slab model…
We study the (de)localization phenomena of one-component lattice fermions in spin backgrounds. The O(3) classical spin variables on sites fluctuate thermally through the ordinary nearest-neighbor coupling. Their complex two-component…
Electronic correlations in the ground state of an idealized infinite-layer high-Tc compound are computed using the ab-initio method of local ansatz. Comparisons are made with the local-density approximation (LDA) results, and the…
Multifrequency pulsed electron paramagnetic resonance (EPR) spectroscopy using S-, X-, Q- and W-Band frequencies (3.6, 9.7, 34, and 94 GHz, respectively) was employed to study paramagnetic coordination defects in undoped hydrogenated…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
We present a spin-dependent localized Hartree-Fock (SLHF) density-functional approach for the treatment of the inner-shell excited-state calculation of atomic systems. In this approach, the electron spin-orbitals in an electronic…
We present a novel approach for parameter-free modeling of the structural, dynamical and electronic properties of non-crystalline materials based on ab-initio Molecular Dynamics, improved signal processing technique and computer…