Related papers: Coordination defects in a-Si and a-Si:H : a charac…

We propose a scenario for superconductivity at strong electron-electron attractive interaction, in the case when the increase of the interaction strength promotes the nucleation of the local Cooper pairs and forms a state with a spatially…

The electronic state around a single vacancy in silicon crystal is investigated by using the Green's function approach. The triply degenerate charge states are found to be widely extended and account for extremely large elastic softening at…

The electronic properties of hydrogenated graphenes are investigated with the first-principles calculations. Geometric structures, energy bands, charge distributions, and density of states (DOS) strongly depend on the different…

Here, we compare the stabilities of different III-V crystals configurations on stepped Si substrates, with or without anti-phase boundaries, for abrupt and compensated interfaces, using density functional theory. Thermodynamic stability of…

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…

We first argue that the covalent bond and the various closed-shell interactions can be thought of as symmetry broken versions of one and the same interaction, viz., the multi-center bond. We use specially chosen molecular units to show that…

The repercussions of an inaccurate account of electronic states near the Fermi level EF by hybrid functionals in predicting several important metallic properties are investigated. The diffculties in- clude a vanishing or severely suppressed…

The structural, cohesive, electronic and optical properties of mixed SiGe:H quantum dots are studied by Density Functional Theory (DFT) calculations on a representative ensemble of medium size nanoparticles of the form…

We study the crossover between liquid and solid electron phases in a two-dimensional harmonic trap as the density is progressively diluted. We infer the formation of geometrically ordered phases from charge distributions and pair…

Due to their technological importance, point defects in silicon are among the best studied physical systems. The experimental examination of point defects buried in bulk is difficult and evidence for the various defects usually indirect.…

Spin qubits in Silicon quantum dots can have long coherence times, yet their manipulation relies on the exchange interaction, through which charge noise can induce decoherence. Charge traps near the interface of a Si heterostructure lead to…

We outline a partial-fractions decomposition method for determining the one-particle spectral function and single-particle density of states of a correlated electronic system on a finite lattice in the non self-consistent T-matrix…

We study a number of (3+1)- and (2+1)-dimensional defect and boundary conformal field theories holographically dual to supergravity theories. In all cases the defects or boundaries are planar, and the defects are codimension-one. Using…

Electron-phonon coupling is at the origin of conventional superconductivity, enabling the pairing of electrons into Cooper pairs. The electron-phonon matrix elements depend on the electronic eigenstates and, in the standard linear…

By applying our methodology, we propose a defect in 4H-SiC which combines a Si vacancy and a C atom substituted with S (VSiSC) to have a spin-triplet ground state with the spin qubit functionality. Our calculations confirm that all…

A possibility to produce entangled superpositions of strong coherent states is discussed. A recent proposal by Howell and Yazell [Phys. Rev. A 62, 012102 (2000)] of a device which entangles two strong coherent coherent states is critically…

We present a symmetry analysis of electronic bandstructure including spin-orbit interaction close to the insulating gap edge in monolayer black phosphorus ('phosphorene'). Expressions for energy dispersion relation and spin-dependent…

We provide a systematic study on the electronic structure of a series of Ta$_2$O$_5$ polymorphs using standard density functional theory (DFT) calculations as well as the more accurate many-body perturbation theory within the GW…

We perform an exact spherical geometry finite-size diagonalization calculation for the fractional quantum Hall ground state in three different experimentally relevant GaAs-Al_{x}Ga_{1-x}As systems: a wide parabolic quantum well, a narrow…

We theoretically study hydrogen-bonded molecular conductors synthesized recently, $\kappa$-H$_3$(Cat-EDT-TTF)$_2$ and its diselena analog, $\kappa$-H$_3$(Cat-EDT-ST)$_2$, by first-principles density-functional theory calculations. In these…