Related papers: Electronic Structure of Dangling Bonds in Amorphou…
Spin fluctuations have a substantial influence on the electron and lattice behaviors in magnetic materials, which, however, is difficult to be tracked properly by prevalent first-principles methods. We propose a versatile self-adaptive…
We evaluate the electron transmission through a dangling-bond wire on Si(100)-H (2x1). Finite wires are modelled by decoupling semi-infinite Si electrodes from the dangling-bond wire with passivating H atoms. The calculations are performed…
We develop a non-perturbative numerical method to study tunneling of a single electron through an Aharonov-Bohm ring where several strongly interacting electrons are bound. Inelastic processes and spin-flip scattering are taken into…
We study electrons hopping on a kagome lattice at third filling described by an extended Hubbard Hamiltonian with on-site and nearest-neighbour repulsions in the strongly correlated limit. As a consequence of the commensurate filling and…
Few-electron systems confined in a quantum dot laterally coupled to a surrounding quantum ring in the presence of an external magnetic field are studied by exact diagonalization. The distribution of electrons between the dot and the ring is…
Multiple spin density waves and related vortex-type magnetic structures in the itinerant electron system with inversion symmetry have been investigated on the basis of the Hubbard model and the generalized Hartree-Fock approximation…
We use accurate first principles methods to study the network dynamics of hydrogenated amorphous silicon, including the motion of hydrogen. In addition to studies of atomic dynamics in the electronic ground state, we also adopt a simple…
The interaction between electronic and nuclear spins in the presence of external magnetic fields can be described by a spin Hamiltonian, with parameters obtained from first principles, electronic structure calculations. We describe an…
We developed a method which performs the coupled adiabatic spin and lattice dynamics based on the tight-binding electronic structure model, where the intrinsic magnetic field and ionic forces are calculated from the converged…
We derive electronic tight-binding Hamiltonians for strained graphene, hexagonal boron nitride and transition metal dichalcogenides based on Wannier transformation of {\it ab initio} density functional theory calculations. Our microscopic…
The properties of a dilute electron gas, coupled to the lattice degrees of freedom, are studied and compared with the properties of an electron gas at half-filling, where spinless fermions with two orbitals per lattice site are considered.…
In this paper, we study several structural models of amorphous silicon, and discuss structural and electronic features common to all. We note spatial correlations between short bonds, and similar correlations between long bonds. Such…
We consider electronic exchange and correlation effects in density-functional calculations of two-dimensional systems. Starting from wave function calculations of total energies and electron densities of inhomogeneous model systems, we…
We consider the combined influence of disorder, electron-electron interactions and quantum hopping on the properties of electronic systems in a localized phase, approaching an insulator-metal transition. The generic models in this regime…
The extended Hubbard Hamiltonian is a widely accepted model for uncovering the effects of strong correlations on the phase diagram of low-dimensional systems, and a variety of theoretical techniques have been applied to it. In this paper…
Many-electron systems confined to a quasi-1D geometry by a cylindrical distribution of positive charge have been investigated by density functional computations in the unrestricted local spin density approximation. Our investigations have…
Some of the most spectacular failures of density-functional and Hartree-Fock theories are related to an incorrect description of the so-called static electron correlation. Motivated by recent progress on the N-representability problem of…
We compute correlation functions for one-dimensional electron systems which spin and charge degrees of freedom are coupled through spin-orbit coupling. Charge density waves, spin density waves, singlet- triplet- superconducting fluctuations…
The electronic structure and magnetic properties of CaCr$\mathrm{O}_3$ have been calculated by two methods, including hybrid-exchange density-function theory and density-functional theory + $U$. The computed densities of states from both of…
Evidence of the absence of the clear electron spin-resonance signal from Ge dangling bonds (DBs) at Ge/GeO$_2$ interfaces is explored by means of first-principles electronic-structure calculations. Comparing the electronic structures of the…